Re: [PyMOL] green rings

2015-03-10 Thread Thomas Holder
t; set cartoon_ring_mode,3 >>> set cartoon_ring_finder,2 >>> >>> Thanks in advance for any help! >>> Quentin >>> >>> Quentin Vicens >>> Tél : +33 (0)3 88 41 70 42 >>> Tél 2 : +33 (0)7 61 37 83 10 >>> Fax : +33 (0)3

Re: [PyMOL] epymol module error

2015-03-07 Thread Thomas Holder
6, 64 bit (PyMol v.1.7.2.4). Could anybody suggest the way to > overcome, please? > > Sincerely, > Niyaz -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc. -- Dive into the World of Parallel Programmi

Re: [PyMOL] Assign secondary structure on group

2015-03-06 Thread Thomas Holder
I'm using pymol 1.7.4.0. > The A> assign sec. struct. command doesn't seem to work when you call it > on a group. It works fine on the objects in the group individually, but > it doesn't apply the command to the objects when called from a group. > > Thanks, &

Re: [PyMOL] scipy problem

2015-03-03 Thread Thomas Holder
t; device. > 2015-02-19 17:36:38.357 MacPyMOL[46379:507] HID: Max number of buttons found: > 3. > PyMOL>import scipy.linalg.fblas > Fatal Python error: PyThreadState_Get: no current thread > Abort trap: 6 > > If you

Re: [PyMOL] PyMOL syntax .properties file for SciTE

2015-03-03 Thread Thomas Holder
properties file for the PyMOL syntax > for use in SciTE. Currently I'm using python .properties for > highlighting PyMOL code but as you's know PyMOL syntax isn't 100% > consistent with python syntax. > > Thanks for your time, > Brenton -- Thom

Re: [PyMOL] Can't import pymol2 on Windows machines

2015-03-03 Thread Thomas Holder
cs and Computational Biology > 111 Lab and Office Building > Iowa State University, 50010 -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc. -- Dive into the World of Parallel Programming The Go Parallel We

Re: [PyMOL] bonds in ligands for MD simulations?

2015-03-03 Thread Thomas Holder
6140 B3 LIG 978 119.340 130.290 108.590 1.00 0.00 > ... > > thank you for your help. > best > Vincent > > > -- > Vincent Chaptal, PhD > Institut de Biologie et Chimie des Protéines > Drug-resis

Re: [PyMOL] Wall-eye stereo problem in PyMOL 1.7.4.2

2015-02-27 Thread Thomas Holder
Hi all, Incentive PyMOL 1.7.4.3 is up which fixes the wall-eye stereo bug. Cheers, Thomas On 22 Feb 2015, at 16:46, Thomas Holder wrote: > Hi Steve, > > bug confirmed, thanks for reporting. We'll look into this ASAP. > > I recommend to downgrade to 1.7.4.1. > >

Re: [PyMOL] XYZ trajectory file - unbond two atoms, insert a new one, and create new bonds.

2015-02-25 Thread Thomas Holder
nd and create two new ones, and from > that moment proceed with the new bonds' topology - so I can render every > frame with a correct bonds network. > > Moreover my trajectory files are usually too large to use "split_states". > > Any ideas how to work this problem

Re: [PyMOL] Wall-eye stereo problem in PyMOL 1.7.4.2

2015-02-22 Thread Thomas Holder
York, NY 10016 > phone: 212-263-8938 > fax: 212-263-8951 > http://hubbard-lab.med.nyu.edu -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc. -- Download BIRT iHub F-Type - The Free Enterprise-Grade B

Re: [PyMOL] Chain Selection doesn't work (MacPymolEdu)

2015-02-17 Thread Thomas Holder
du.app/pymol/modules/pymol/selecting.py", >> line 103, in select >> selection = selector.process(selection) >> File >> "/Users/Simon/Downloads/MacPyMOLEdu.app/pymol/modules/pymol/selector.py", >> line 113,

Re: [PyMOL] Low resolution surface of large structures

2015-02-12 Thread Thomas Holder
f, map, 1 > > Any ideas? It is run in Pymol 1.7.4.0 on a computer with Windows 7 and 4GB > memory. Thanks. > > Yuxing Liao > > UT Southwestern > > Medical Center > > The future of medicine, today. -- Thomas Holder PyMOL Principal Developer Schrödinger, In

Re: [PyMOL] shade on transparent spherical surface

2015-02-12 Thread Thomas Holder
nly. I tried to set the sphere to be transparency by the command "set > sphere_transparency, 0.5". However, the surface of the sphere shows some > shading which looks quite odd. If I ray trace the image, the surface looks > nice but it is solid rather than transparent. Any sugges

Re: [PyMOL] merging pse sessions & selections

2015-02-10 Thread Thomas Holder
> following commands: > > load sessionA.pse > load sessionB.pse, partial=1 > > These commands indeed merge the two sessions but ALL named selections in > sessionB.pse are lost. > > Thank you, > Hugo -- Thomas Holder PyMOL Principal Developer Schrödinger

Re: [PyMOL] cartoon_highlight_color for specific regions of structure?

2015-02-04 Thread Thomas Holder
egions of a protein structure? If Yes, then what is wrong with the > command > set cartoon_highlight_color, yellow, /Unwin_4Ang_2bg9//B > > What is the correct syntax for applying cartoon_highlight_color to specific > selections of a protein? > &

Re: [PyMOL] Polar contact residues

2015-02-04 Thread Thomas Holder
ms involved > in the contacts are no longer automatically selected. Is there a setting that > I need to change? > > Regards, > Sze Yi -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc. -- Dive into

Re: [PyMOL] Cannot compile svn source

2015-01-31 Thread Thomas Holder
> layer3/Selector.cpp: In function ‘int SelectorLoadCoords(PyMOLGlobals*, > PyObject*, int, int)’: > layer3/Selector.cpp:6705:9: warning: ‘itemsize’ may be used > uninitialized in this function [-Wmaybe-uninitialized] > switch(itemsize) { > ^ >

Re: [PyMOL] scripting: pymol.session

2015-01-30 Thread Thomas Holder
ot import script.py from .pymolrc.py, everything works as expected. > > Apparently, loading of a new session file creates a new instance of the > pymol.session object. Shouldn't the pymol.session instance be created > once upon startup, so it can be shared between all scripts?

Re: [PyMOL] Bug in Save Molecule dialog box

2015-01-30 Thread Thomas Holder
catch this by detecting when the dialog is open and if another > one tries to open, call raise() on the original one. > > I'm running pymol 1.7.4.0, revision 4107 from the SVN built from source > on Ubuntu 14.04. -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc. -

Re: [PyMOL] apbs error (Error in background function)

2015-01-30 Thread Thomas Holder
find default location for file: pdb2pqr.py > I manually set up the paths but they get lost when I exit pymol. > Is there a way to permanently store this information? > > Kind regards, > Matic > > On 28. 01. 2015 16:58, Thomas Holder wrote: >> Dear Matic, >

Re: [PyMOL] Phosphoserine

2015-01-30 Thread Thomas Holder
2015 at 4:59 PM, Monica Mittal > wrote: > Hi, > Does any one know if there is a simple way to mutate a serine to a > phosphoserine using pymol? Or what would be the best way to achieve this? > Thanks

Re: [PyMOL] apbs error (Error in background function)

2015-01-28 Thread Thomas Holder
gt; group.pack(fill='both',expand=1, padx=4, pady=5) > File "", line 1, in pack > None > File "/sw/lib/python2.7/lib-tk/Tkinter.py", line 1887, in pack_configure > + self._options(cnf, kw)) > : cannot use geometry manager pack inside >

Re: [PyMOL] different colours for isomeshes in version 1.7.4.0

2015-01-21 Thread Thomas Holder
University of Cambridge > Department of Biochemistry > 80 Tennis Court Road > CB2 1GA Cambridge > United Kingdom -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc. -- New Year. New Location. New Bene

Re: [PyMOL] How to determine distance of matching atoms in aligned nonidentical structures?

2015-01-19 Thread Thomas Holder
dably match structurally > superimposed CA’s besides a distance criterion, which does not seem to be to > reliable in the case of large deviations. I tried to snoop around in the > alignment object created by the align command, but

Re: [PyMOL] MacPyMOL fink download

2015-01-19 Thread Thomas Holder
2.7/site-packages/iotbx/pymol.py /Applications/Chimera.app/Contents/Resources/share/Molecule/copymolecule.py /sw/lib/cctbx/cctbx_sources/iotbx/pymol.py ... and many more ... -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc.

Re: [PyMOL] Lift PyMOL Viewer Window

2015-01-14 Thread Thomas Holder
ks in advance, > > Louis-Philippe Morency > Étudiant au doctorat || PhD student > Laboratoire du Pr Rafael Najmanovich > Faculté de Médecine et des Sciences de la Santé (FMSS) > Université de Sherbrooke >

Re: [PyMOL] raytracing a transparant surface, with reflections only on the cofactors inside

2015-01-14 Thread Thomas Holder
ething? > > Thanks > > Floris > > On 09-01-15 16:55, Sampson, Jared wrote: >> set spec_reflect, 0, all and not organic -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc. -- New Year. N

Re: [PyMOL] The angle between two subunit of a protein

2015-01-13 Thread Thomas Holder
54, Sunyeping wrote: > Dear all, > > I have a protein complex which contains two subunit. How can I measure the > angle between these to subunit? Thanks > > Yeping Sun > > Institute of Microbiology, Chinese Academy of Sciences -- Thomas Holde

Re: [PyMOL] exporting maps

2015-01-13 Thread Thomas Holder
9, Daniel Larsson wrote: > I have created a pseudo-low resolution electron density map from a PDB-file > using the map_new command. Is it possible to export or save that map to a > file? Any format should be fine. > > Daniel

Re: [PyMOL] Cel shading in PyMOL

2015-01-13 Thread Thomas Holder
about the Goodsell-like representation from here? > > Cheers, > > Osvaldo. > > On Tue, Jan 13, 2015 at 7:29 AM, Jacob Lewis wrote: > > Hi all, > > Has anyone figured out a good way to do Cel shading in pymol? Or even the > sort of variables to play with? >

Re: [PyMOL] plugin errors in pymol 1.7.2.1

2014-12-22 Thread Thomas Holder
> > Optimize plug-in needs openbabel to be installed in your system, please > follow the instructions at > http://openbabel.org/wiki/Get_Open_Babel > > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>&g

Re: [PyMOL] svn compile error

2014-12-04 Thread Thomas Holder
scope > > (RHEL 6.3 64-bit) > > > Andreas > > -- > Andreas Förster >X-ray Crystallography Facility Manager >Centre for Structural Biology > Imperial College London --

[PyMOL] PyMOL 1.7.4 released

2014-12-03 Thread Thomas Holder
The PyMOL Team at Schrödinger -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc. -- Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and D

[PyMOL] Announcing Osvaldo Martin as PyMOL Open Source Fellow

2014-11-26 Thread Thomas Holder
can read more about the PyMOL Open Source Fellowship Program and the fellows here http://pymol.org/fellowship. Cheers, Thomas & the PyMOL Team at Schrödinger -- Thomas Holder PyMOL Principal Developer Schrödinger,

Re: [PyMOL] Problem with MacPyMOL's linalg package

2014-11-26 Thread Thomas Holder
cPyMOL 1.6 and 1.7, with both X11 and aqua, and on Mac > OS 10.9 and 10.10. > > I discovered this problem because importing the full pymol script repo > crashes, due to the pyanm plugin. Maybe this will save someone a headache in > the future. > > -Spencer -- Thomas Hold

Re: [PyMOL] Super, algorithm

2014-11-26 Thread Thomas Holder
i, Nov 14, 2014 at 10:25 PM, Osvaldo Martin > wrote: > Hi, > > Exactly which algorithm is behind the super command? How the outliers pairs > are defined? The is some scientific paper related to super or it is really > an experimental idea? >

Re: [PyMOL] wiki.pymol.org

2014-11-26 Thread Thomas Holder
ow, it would be nice to have a indication on > wiki.pymol.org that the information is not fully up-to-date (e.g. through a > sitenotice). > > -Spencer -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc.

Re: [PyMOL] saving cif files and atom numbering

2014-11-19 Thread Thomas Holder
/CNRS > 15 rue René Descartes > 67084 Strasbourg Cedex > > p.auffin...@ibmc-cnrs.unistra.fr <mailto:p.auffin...@ibmc-cnrs.unistra.fr> > -- -- Thomas Holder PyMOL Developer Schrödinger, Inc. -- Download B

Re: [PyMOL] Automatic detection and removing of steric problems

2014-11-14 Thread Thomas Holder
e overlapped lipids detected within > some cutoff radios of the protein. > > Thanks for help, > > James -- Thomas Holder PyMOL Developer Schrödinger, Inc. -- Comprehensive Server Monitoring with Site24x7

Re: [PyMOL] saving cif files and atom numbering

2014-11-14 Thread Thomas Holder
Thanks a lot, > > Pascal > > > - > Pascal Auffinger > IBMC/CNRS > 15 rue René Descartes > 67084 Strasbourg Cedex > > p.auffin...@ibmc-cnrs.unistra.fr > - -- Thomas Holder PyMOL Developer Schrödinger, Inc.

Re: [PyMOL] OS X 10.10 Yosemite

2014-10-23 Thread Thomas Holder
-working Edu PyMOL. Cheers, Thomas On 19 Oct 2014, at 09:29, Thomas Holder wrote: > Update: We got positive feedback from several Yosemite users that the > latest MacPyMOL works fine for them. The X11Hybrid version works after > reinstalling XQuartz. Users have also been successfull t

Re: [PyMOL] Crash on launch with r4098

2014-10-20 Thread Thomas Holder
st-packages/pymol-1.7.3.1.egg-info > copying data -> /usr/local/lib/python2.7/dist-packages/pymol/pymol_path/data > copying test -> /usr/local/lib/python2.7/dist-packages/pymol/pymol_path/test > copying scripts -> > /usr/local/lib/python2.7/dist-packages/pymol/pym

Re: [PyMOL] h_add breaks surface?

2014-10-20 Thread Thomas Holder
Markus, I'll create an account for you. Cheers, Thomas On 20 Oct 2014, at 14:33, Markus Heller wrote: > Would if I could. > > How do I sign up for the PyMOLWiki? > > THanks > Markus > > -Original Message- > From: Thomas Holder [mailto:thomas

Re: [PyMOL] RMSD

2014-10-20 Thread Thomas Holder
> 0.38 >>> >>> align pdb1, pdb2 and name ca, cycles=0 >>> 0.05 >>> >>> align pdb1, pdb2 and name ca+cb+c+n, cycles=0 >>> 0.07 >>> >>> >>> align pdb1, pdb2 and name ca+cb+c+n+o, cycles=0 >>> 9.8 >>

Re: [PyMOL] RMSD

2014-10-20 Thread Thomas Holder
the O atom increases the RMSD so much esp when > all atom RMSD is only 0.38A. > > Thank you -- Thomas Holder PyMOL Developer Schrödinger, Inc. -- Comprehensive Server Monitoring with Site24x7. Monitor 10 servers

[PyMOL] new COLLADA export support

2014-10-19 Thread Thomas Holder
andard XML interchange file format which is supported by many 3D graphics applications. COLLADA export support in PyMOL is available as of SVN rev 4097. Congratulations Jared to this very successful project and thank you for your open-source contribution! Cheers, Thomas -- Thomas Holder PyMOL

Re: [PyMOL] Get the color code of each residue when using spectrum?

2014-10-19 Thread Thomas Holder
t; Is it possible to get the color code of each residue if I color > the whole molecule by B-factor using spectrum? I would like to > make a figure with the same colors on the primary sequence. > > Thank you so much in advance. >

Re: [PyMOL] Fast mmCIF loading in latest Open-Source updates

2014-10-19 Thread Thomas Holder
LigPlot+. Would it be possible that PyMOL automatically finds this file, say > by reading $compcif or some such variable? > > Thanks. > Andreas > > On 16/10/2014 10:08, Thomas Holder wrote: >> Dear all, >> >> this is for those who like to use the latest Open-Source

Re: [PyMOL] OS X 10.10 Yosemite

2014-10-19 Thread Thomas Holder
applications under Yosemite useful: http://www.macinchem.org/blog/files/0f5cfea643bdf4d2dfcae3991300b886-1611.php Chees, Thomas Thomas Holder wrote, On 10/18/14 08:01: > Dear Mac Users, > > if you are thinking about upgrading your Mac to OSX 10.10 Yosemite, > please do yourself a favour and

[PyMOL] OS X 10.10 Yosemite

2014-10-18 Thread Thomas Holder
work, neither does the free students version. We are working on it. Also feel free to drop me a line if you have already upgraded and PyMOL works fine for you or you found a workaround for any kind of issue. Thanks, Thomas -- Thomas Holder PyMOL Developer Schrödinger, Inc

[PyMOL] Fast mmCIF loading in latest Open-Source updates

2014-10-16 Thread Thomas Holder
ny kind of testing and feedback. Cheers, Thomas -- Thomas Holder PyMOL Developer Schrödinger, Inc. -- Comprehensive Server Monitoring with Site24x7. Monitor 10 servers for $9/Month. Get alerted through email, SMS, voic

Re: [PyMOL] h_add breaks surface?

2014-10-16 Thread Thomas Holder
y version > from ... > > Cheers > Markus > > -Original Message- > From: Thomas Holder [mailto:thomas.hol...@schrodinger.com] > Sent: Thursday, October 16, 2014 10:44 AM > To: Markus Heller > Cc: pymol-users@lists.sourceforge.net > Subject: Re: [PyMOL] h_add brea

Re: [PyMOL] h_add breaks surface?

2014-10-16 Thread Thomas Holder
elect all to avoid little pink squares > deselect > > # hide non-polar hydrogens > hide (h. and (e. c extend 1)) > > # finally, raytrace and save a PNG > ray > png broken_surf.png > > > > -Original Message- > From: Thomas Holder [mailto:thomas.h

Re: [PyMOL] h_add breaks surface?

2014-10-15 Thread Thomas Holder
.D. > NMR Scientist > CDRD - The Centre for Drug Research and Development > 2405 Wesbrook Mall, Fourth Floor | Vancouver, BC V6T 1Z3 | Main: (604) > 827-1147 > Direct: (604) 827-1122 | F: (604) 827-1299 | E: mhel.

Re: [PyMOL] Render dot surface

2014-10-15 Thread Thomas Holder
Greetings, today we released Incentive PyMOL 1.7.2.3, which fixes the dots ray tracing bug. Installers can be downloaded from http://pymol.org/download Cheers, Thomas On 13 Oct 2014, at 16:22, Thomas Holder wrote: > Hi Colin, > > thanks for the bug report, I can confirm that ra

Re: [PyMOL] Pymol Mobile viewer?

2014-10-14 Thread Thomas Holder
iversity > to buy an Institute license so everyone, including students, could use > it). > > cheers, > Doug > > > > Quoting Thomas Holder on Mon, 13 Oct > 2014 18:21:14 -0400: > >> Hi Doug, >> >> to answer your question, Schrödinger is not work

Re: [PyMOL] Pymol Mobile viewer?

2014-10-13 Thread Thomas Holder
gt; >> On Sun, Jan 17, 2010 at 5:20 AM, Tsjerk Wassenaar wrote: >>> Hi Jason, >>> >>> Now what will come first? Pymol viewer for Android, for Mobile Windows >>> or for iPhone? Would be so cool to show off at a conference, and use >>> multi-to

Re: [PyMOL] Render dot surface

2014-10-13 Thread Thomas Holder
y > MIB G034 > Tel. 0161 275 5090 > Mob.07786 197 554 > c.l...@manchester.ac.uk -- Thomas Holder PyMOL Developer Schrödinger, Inc. -- Comprehensive Server Monitoring with Site24x7. Monitor 10 servers

Re: [PyMOL] Problems setting bg_rgb_top / bg_rgb_bottom

2014-10-08 Thread Thomas Holder
t; reverts to the list-type when I press the return key… > This looks related to an existing thread > (http://sourceforge.net/p/pymol/mailman/message/31473011/), where the final > post suggests those issues were resolved in rev. 4043. > > Any help/advice would be greatly apprecia

Re: [PyMOL] Testing for incentive vs. open-source in scripts

2014-10-03 Thread Thomas Holder
incentive for use in >>scripts. I'm thinking of something similar to >> 'cmd.get_version()'. >> >>The reason for this is that I am e.g. using the 'alter' >>command on custom properties in scripts, w

Re: [PyMOL] rendering missing segments

2014-09-29 Thread Thomas Holder
t; clearly indicating the disordered regions, but now in a 3D ray-traced dashed >> line that follows the cartoon trajectory rather than the usual penciled in >> job. >> >> I know in building a new

[PyMOL] 1.7.2.2 bugfix release

2014-09-25 Thread Thomas Holder
-- Thomas Holder PyMOL Developer Schrödinger, Inc. -- Meet PCI DSS 3.0 Compliance Requirements with EventLog Analyzer Achieve PCI DSS 3.0 Compliant Status with Out-of-the-box PCI DSS Reports Are you Audit-Ready for PCI

Re: [PyMOL] representing missing residues in pymol

2014-09-25 Thread Thomas Holder
licized etc. This would be like asking pymol to read sequence > from SEQRES section and compare it to sequence from the section where > coordinates are. > > I am sorry if such a post/request has already been made but I could not find > it. Please suggest/direct. > > Thank you.

Re: [PyMOL] measure angles in programming

2014-09-25 Thread Thomas Holder
s "start_point" and "end_point" by >> center_of_mass.py. I load an object "tunnel" which has a sets of atoms >> in one chain. >> I want to measure the angle from each atoms in "tunnel" to "end_point" >> to "start_point&q

Re: [PyMOL] No wheel operation for the slab

2014-09-18 Thread Thomas Holder
>> >> Joel Tyndall, PhD >> >> Associate Professor in Medicinal Chemistry >> National School of Pharmacy >> University of Otago >> PO Box 56 Dunedin 9054 >> New Zealand >> >> Skype: jtyndall >> >> Ph: +64 3 479 7293 -- Tho

Re: [PyMOL] naming of chain id

2014-09-17 Thread Thomas Holder
plans to support 4-letter chain IDs, as defined by the current > xPDB/mmCIF specification? > > -Spencer > > On Tue, Sep 16, 2014 at 3:36 PM, Thomas Holder > wrote: > Hi Folmer and Yeping, > > to support upper and lower case letters, set this setting: > >

Re: [PyMOL] naming of chain id

2014-09-16 Thread Thomas Holder
0:41 GMT+02:00 sunyeping : > I have a protein which contains 32 chains. By using A-Z can only name 26 > chains. Can I use expression containing two character such as A1, AB, etc. to > as chain id? Will this change the format of the pdb files? > > Yeping Sun > > Institute of Mi

Re: [PyMOL] white background is black when opaque_background is off

2014-09-16 Thread Thomas Holder
ue background off", and decomment >> it when I ray trace the image, but it would be nice to have the full >> settings working initially without having to edit too much the .pml ...) >> thanks >> Vincent >> > -- > Vincent Chaptal, PhD > Institut de Bio

Re: [PyMOL] Problems visualizing EM structure

2014-09-09 Thread Thomas Holder
em on a Windows > computer. > > Bernhard > > > Bernhard C. Lechtenberg, PhD > Postdoctoral Fellow > Riedl Lab > Sanford-Burnham Medical Research Institute > 10901 North Torrey Pines Road > La Jolla, CA 9203

Re: [PyMOL] symexp eats chain ID

2014-09-09 Thread Thomas Holder
Manager > Centre for Structural Biology > Imperial College London -- Thomas Holder PyMOL Developer Schrödinger, Inc. -- Want excitement? Manually upgrade your production database.

Re: [PyMOL] attribute error

2014-09-08 Thread Thomas Holder
s a, > b, c. > > Can someone give any solution to this problem? I am using pymol 1.7.2.1 in > windows 8.1 > Best regards, > Hena -- Thomas Holder PyMOL Developer Schrödinger, Inc. -- Want ex

Re: [PyMOL] Access to pymol commands from the terminal

2014-09-05 Thread Thomas Holder
t; >>>> such pattern are always produced by grep >>>> so I'd like that tarr_se.pdb: have not been included (of course I can it >>>> remove easily after merging but this step is not good for me :) ) >>>> >>>> Also i'll be very thankful fo

[PyMOL] PyMOL Open-Source Fellowship - Call for Applications

2014-09-04 Thread Thomas Holder
develop free resources to help scientific progress and the community as a whole. Details and application instructions can be found on http://pymol.org/fellowship The application deadline is November 1st, 2014. We look forward to your submissions! Cheers, Thomas -- Thomas Holder PyMOL Developer

Re: [PyMOL] Installation problem

2014-09-02 Thread Thomas Holder
-- > Peter C. Kahn, Ph.D. > Professor of Biochemistry > Department of Biochemistry & Microbiology > Rutgers University > 76 Lipman Drive > New Brunswick, NJ 08901 > > NOTE NEW TELEPHONE NUMBER: 848-9

Re: [PyMOL] Problem with finding polar contacts

2014-08-27 Thread Thomas Holder
ner wrote: > Hi, > I am running version 1.7.2.1 from the svn (revision 4088) and the bug > with dynamic_measures persists. Unsetting it as in that link corrects > that issue though. > > I can send you my files that find the error if you would like. > > Matt > > On

Re: [PyMOL] Problem with finding polar contacts

2014-08-27 Thread Thomas Holder
, chain id, and residue ID, but I don't know > how feasible that is. > > The work around that I have found is to pass the receptor through babel > after processing with reduce. babel prot.pdb prot2.pdb , which > re-indexes the atom ids. > >

Re: [PyMOL] Cartoon_oval_length

2014-08-25 Thread Thomas Holder
; > On Aug 25, 2014, at 9:57 AM, Hena Dutta wrote: > >> Hi, >> I am trying to change the cartoon oval length using the command >> set cartoon_oval_length, 0.6 >> But, it is not showing any change. I am using pymol 1.6.0.0 in

Re: [PyMOL] Using pymol with Ipython

2014-08-24 Thread Thomas Holder
x27; % res_num) > cmd.select('D', 'resi %s and name C' % res_num) > return cmd.get_dihedral('A', 'B', 'C', 'D') > else: > return float('nan') > > and I get the error "'mod

Re: [PyMOL] Volume - ray - rendering

2014-08-20 Thread Thomas Holder
häftsführer: Prof. Dr. Günther Wess, Dr. Nikolaus Blum, Dr. Alfons Enhsen > Registergericht: Amtsgericht München HRB 6466 > USt-IdNr: DE 129521671 -- Thomas Holder PyMOL Developer Schrödinger, Inc. -

Re: [PyMOL] option pdb_conect_nodup unavailable in OpenSource version 1.7

2014-08-19 Thread Thomas Holder
ource version. > > Should the feature be made available to open source version users? > cheers, > Hongbo -- Thomas Holder PyMOL Developer Schrödinger, Inc. -- ___

Re: [PyMOL] mmCIF -- multicharacter chain labels

2014-08-15 Thread Thomas Holder
e/hansonr > > > If nature does not answer first what we want, > it is better to take what answer we get. > > -- Josiah Willard Gibbs, Lecture XXX, Monday, F

[PyMOL] volume carving fix released (1.7.2.1)

2014-08-15 Thread Thomas Holder
2014, at 16:48, Thomas Holder wrote: > Hi Justin, > > this is a good find, and clearly illustrated by your script (I wish all bug > reports would come with such a script!). I looked into this and found that > PyMOL, when it carves out the selection, sets all the masked map v

Re: [PyMOL] Error with volume representation of difference maps

2014-08-06 Thread Thomas Holder
89938176,\ > 0.754581511,0.487090826,0.439703643,\ > 0.000163982,0.30157, -17.993944168,\ > 16.466907501, -2.307159424, -22.514865875,\ > 13.251377106, 22.765058517, -20.00000 ) > > Sincerely, > Justin

[PyMOL] PyMOL 1.7.2 released

2014-08-04 Thread Thomas Holder
ack and bug reports. Cheers, - The PyMOL Team at Schrödinger -- Thomas Holder PyMOL Developer Schrödinger, Inc. -- Infragistics Professional Build stunning WinForms apps today! Reboot your WinForms applications with

Re: [PyMOL] Saving trajectory outputs

2014-07-28 Thread Thomas Holder
formed > in pymol). I'll be thankful for any suggestions. > > Best wishes, > > James -- Thomas Holder PyMOL Developer Schrödinger, Inc. -- Infragistics Professional Build stunning WinForms apps today!

Re: [PyMOL] Structure align by sequence

2014-07-23 Thread Thomas Holder
align align_1, align_2 > RMSD is X.XX > > Does this functionality exist? > > Jordan -- Thomas Holder PyMOL Schrödinger, Inc. -- Want fast and easy access to all the code in your enterprise? I

Re: [PyMOL] Contouring isomesh to absolute values

2014-07-23 Thread Thomas Holder
versity of California San Francisco > Integrative Program in Quantitative Biology > justin.b...@ucsf.edu -- Thomas Holder PyMOL Schrödinger, Inc. -- Want fast and easy access to all the code in your enterprise? Index and

Re: [PyMOL] segfault when loading sdf files

2014-07-23 Thread Thomas Holder
Hi Matt, I pushed a fix to SVN rev 4084. Cheers, Thomas On 23 Jul 2014, at 14:06, Thomas Holder wrote: > Hi Matt, > > thank you for the bug report. We will fix this as soon as possible. > > Cheers, > Thomas > > On 23 Jul 2014, at 13:06, Matthew Baumgartner

Re: [PyMOL] segfault when loading sdf files

2014-07-23 Thread Thomas Holder
ror when I revert to revision 4082. > The diff indicates that the error is in the ObjectMoleculeSetDiscrete > function in layer2/ObjectMolecule.c > > Thanks, > Matt Baumgartner -- Thomas Holder PyMOL Developer Schrödinger, Inc.

Re: [PyMOL] Faster installation of plugins during development

2014-07-18 Thread Thomas Holder
h is >>>> something that changed in comparison to other PyMOL versions (cf. the >>>> link). >>>> Just beware: removing a installed plugin may physically delete the file. >>>> So be sure to backup your script should you decide to remove scripts or &

Re: [PyMOL] modify command in object menu panel

2014-07-16 Thread Thomas Holder
t is supposed to happen. Guess I am a > bit confused as to how this command works; I did not find anything about it > on the pymol wiki or my notes. Thanks in advance. -- Thomas Holder PyMOL Developer Schrödinger, Inc.

Re: [PyMOL] setting fetch_path fails

2014-07-16 Thread Thomas Holder
ath' property such that downloaded PDB > files would be saved in > > os.path.abspath(os.path.join(os.path.curdir, "pdbfiles")) > > where 'curdir' is $HOME and 'pdbfiles' is within $HOME. > > However, I get 'fetch-error'. &

Re: [PyMOL] How to show atom index or atom serial when clicking on an atom?

2014-07-16 Thread Thomas Holder
cule has atoms with duplicate names within the same residue, so the > info string chain_name/residue_name/atom_name does not uniquely identify an > atom. I need to see the atom index or atom serial. > > Thanks in advance for

Re: [PyMOL] how to get a correct pdb output for atom names ?

2014-07-16 Thread Thomas Holder
ould be a C-alpha based solely on atom names. > > Are my settings OK ? > Did I do something wrong ? > Should I change them to get an output respecting pdb standards ? > > Thanks a lot for helping, > > Pascal > > - > Pascal Auffinger > IBMC/CNRS > 15 rue

Re: [PyMOL] (no subject)

2014-07-02 Thread Thomas Holder
; in the entire molecule when only one section of it is morphing. > > Thank you > > A -- Thomas Holder PyMOL Developer Schrödinger, Inc. -- Open source business process management suite built on Java

Re: [PyMOL] Set fullscreen and grid mode in batch script

2014-06-23 Thread Thomas Holder
s: > > 1. Can you use grid mode in batch mode scripts to output an image? > 2. Can you encode a full screen GUI in the pymol session so when you open up > the session, it is full screen? > > Using MacPyMOL latest release, ca

Re: [PyMOL] side chain helper glycine

2014-06-23 Thread Thomas Holder
glycine and an neighbouring > residue I didn't get the carbonyl oxygen atom of glycine and I don't > want to switch of the side chain helper function for all residues. > Is there a way to get that done without switching the helper function > completely off? > > Th

Re: [PyMOL] Write map from list of coordinates.

2014-06-12 Thread Thomas Holder
y, or am I missing something? > Cheers, > Gian > > On 2/3/14 3:01 AM, Thomas Holder wrote: >> Hi Esben, >> >> On 02 Feb 2014, at 12:27, Esben Jannik Bjerrum >> wrote: >>> ... I also found a nifty example from brick01.py in the examples directory, &g

Re: [PyMOL] problem creating a 2D shape from pymol 3D structure using poseview.py

2014-06-09 Thread Thomas Holder
arse > File "/Volumes/Home/Users/.../pymol/poseview.py", line 49, in poseview > viewport = cmd.get_viewport() > AttributeError: 'module' object has no attribute 'get_viewport > > I would appreciate if someone helps me understand this. >

Re: [PyMOL] command question RE printing out distances to text file

2014-06-09 Thread Thomas Holder
the external gui as > well as being shown in the viewer. I will be doing lots of these at the same > time and the screen will get crowded. Thank you in advance. -- Thomas Holder PyMOL Developer Schrödinger, Inc. -

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