[Rdkit-discuss] read 2 SDF files in the loop
Hello all,
I have a little question.
I don't arrive to read 2 SDF files with RDKIT when I use the for loop.
I explain
I have a first sdf files with 1 property and a second with another properties.
I put the second SDMolSupplier instead of suppl and load a sdf file ( look
exemple)
If I replace the SDMolSupplier by a text file the program don't have a problem.
I just search a writer to read 2 SDF
Tks
Cedric
reader1 = Chem.SDMolSupplier(C:\Data\scaffold/Total/totalscaffold.sdf.sdf)
writer = Chem.SDWriter(C:\Data\scaffold/Eval/evalcount.sdf)
z = 0
for mol in reader1:
h = Chem.MolToSmiles(mol)
suppl = open('C:\Data\scaffold/Total/total.txt','r')
for a in suppl:
r = 0
r+=1
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[Rdkit-discuss] 'SDWriter' object has no attribute 'close
Hello all, I have I little problem with RDKIT( I hope :D) My program don't arrive to close the SDwriter whereas I put the command writer.close() and Chem.SDWriter.close() in the end of programm I just let the part of the code that is import for understand the problem and the error. I have the error when the program has finished to read the file Tks C from sys import * #from ChemScript11 import * from cinfony import rdk from rdkit import Chem import time reader1 = Chem.SDMolSupplier(sys.argv[0]) writer = Chem.SDWriter(sys.argv[1]) z = 0 for mol in reader1: [Blablablablabla ( It's to simulate a code)] writer.write(mol) writer.close() reader1.close() Chem.SDWriter.close() Traceback (most recent call last): File C:\Scripttravail\supermain.py, line 18, in module exec(file.read()) File string, line 51, in module AttributeError: 'SDWriter' object has no attribute 'close ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] 'SDWriter' object has no attribute 'close
Markus thank you, you responded to my problem. I had read the manual RDKIT and I could not see where you need to close SDWRITER. So I do not understand my error. C -Original Message- From: markus kossner [mailto:m.koss...@tu-bs.de] Sent: jeudi, 10. juin 2010 15:43 To: Cedric MORETTI Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] 'SDWriter' object has no attribute 'close Cedric MORETTI wrote: Hello all, I have I little problem with RDKIT( I hope :D) My program don't arrive to close the SDwriter whereas I put the command writer.close() and Chem.SDWriter.close() in the end of programm I just let the part of the code that is import for understand the problem and the error. I have the error when the program has finished to read the file Tks C from sys import * #from ChemScript11 import * from cinfony import rdk from rdkit import Chem import time reader1 = Chem.SDMolSupplier(sys.argv[0]) writer = Chem.SDWriter(sys.argv[1]) z = 0 for mol in reader1: [Blablablablabla ( It's to simulate a code)] writer.write(mol) writer.close() reader1.close() Chem.SDWriter.close() Traceback (most recent call last): File C:\Scripttravail\supermain.py, line 18, in module exec(file.read()) File string, line 51, in module AttributeError: 'SDWriter' object has no attribute 'close ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss Hi Cedric, the Chem.SDWriter Object does not need to be closed, does it? It is automatically closed at the end of your program. It doesn't even have a method that is named 'close()' like the ones you might know from python text file I/O objects. This is what the Traceback error complains when it says : -AttributeError: 'SDWriter' object has no attribute 'close' So you should go well with simply deleting the three lines at the end of your script that give the .close() commands. Hope this helps, Markus ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] RDKit descriptors batch
Not tested # script RD_descript.py print Hello from RD_descript from cinfony import rdk from rdkit import Chem from rdkit.Chem import AvailDescriptors for d in AvailDescriptors.descDict: print d suppl = open(Nom file,r) w = Chem.SDWriter(SDF File) numRead = 0 numStructures = 0 for m in suppl: numRead += 1 if m != None: numStructures += 1 smi = Chem.MolToSmiles(m.strip()) m.SetProp(SMILES,smi) print smi for d in AvailDescriptors.descDict: # print d pr = AvailDescriptors.descDict[d]( m.strip()) # print str(pr) m.SetProp(d,str(pr)) w.write(m) print nombre initiale = + str(numRead ) print nombre finale = + str(numStructures) From: Damjan Krstajic [mailto:dkrsta...@hotmail.com] Sent: mercredi, 2. juin 2010 11:21 To: rdkit-discuss@lists.sourceforge.net Subject: [Rdkit-discuss] RDKit descriptors batch Hello, I would like to use RDKit to calculate descriptors. I am interested in a batch program which would calculate the RDKit descriptors from a smiles file (.smi). I don't have any experience with Python. Do you have any advice on how to create the batch program? I am prepared to code it and give it to you so that others can use it. Thanks DK Get a new e-mail account with Hotmail - Free. Sign-up now.http://clk.atdmt.com/UKM/go/19780/direct/01/ ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] cycles in RDKIT
Tks Greg
Big big tks you very much
It was exactly my answer.
-Original Message-
From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: mercredi, 26. mai 2010 18:33
To: Cedric MORETTI
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] cycles in RDKIT
Dear Cedric,
On Wed, May 26, 2010 at 5:12 PM, Cedric MORETTI
cedric.more...@firmenich.com wrote:
Hello
I'd like to know if it was possible to search in RDKIT which would isolate
any cycles.
I thought the search for chemical moiety C1 or C1 and save the file with
these molecules.
The more complicated now.
Is it possible to find fragments containing only the cycle and the cycle?
Basically I have a database with 70,000 molecules and I want to have the
cyclic fragments contained in the database.
If you have an idea to help me thank you.
I'm not sure I've understood the question, but I will try:
If you want to identify the cyclic fragements, the simplest thing to
do is to use the function Chem.DeleteSubstructs to remove all
non-cyclic atoms:
[1] from rdkit import Chem
[2] p = Chem.MolFromSmarts('[!r]') #- this query matches any
non-ring atoms
[3] m=Chem.MolFromSmiles('Cc1c1OCC')
[4] m2=Chem.DeleteSubstructs(m,p)
[5] Chem.MolToSmiles(m2)
Out[5] 'c1c1'
In the case of molecules without cycles, this removes everything:
[6] m3 = Chem.MolFromSmiles('CCC')
[7] m4=Chem.DeleteSubstructs(m3,p)
[8] Chem.MolToSmiles(m4)
Out[8] ''
And for linked rings, it leaves you with multiple pieces:
[9] m5 = Chem.MolFromSmiles('C1CC1CCc1ccc(CC)cc1')
[10] m6= Chem.DeleteSubstructs(m5,p)
[11] Chem.MolToSmiles(m6)
Out[11] 'c1c1.C1CC1'
Which you could split into separate molecules if you wanted to:
[14] frags = Chem.GetMolFrags(m6,asMols=True)
[15] frags
Out[15]
(rdkit.Chem.rdchem.Mol object at 0xa637e64,
rdkit.Chem.rdchem.Mol object at 0xa64c064)
[16] [Chem.MolToSmiles(x) for x in frags]
Out[16] ['C1CC1', 'c1c1']
Is this what you were looking for?
-greg
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[Rdkit-discuss] cycles in RDKIT
Hello I'd like to know if it was possible to search in RDKIT which would isolate any cycles. I thought the search for chemical moiety C1 or C1 and save the file with these molecules. The more complicated now. Is it possible to find fragments containing only the cycle and the cycle? Basically I have a database with 70,000 molecules and I want to have the cyclic fragments contained in the database. If you have an idea to help me thank you. Cédric ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] GUI Overview
Hello all, I read the RDKit_Overview.pdf. From this slides 19 until the slide 37 there a presentation a graphic interface. Somebody know, how I could load this interface ? Tks Cedric ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Error depicting a smiles string
I use a Q42009 with the package Cinfony. I am in windows system ( :( ) The picture made 300x300 Size 4.75kb -Original Message- From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: vendredi, 30. avril 2010 11:03 To: Cedric MORETTI Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Error depicting a smiles string Hi Cedric, On Fri, Apr 30, 2010 at 4:57 AM, Cedric MORETTI cedric.more...@firmenich.com wrote: I'm really interested by the possibility to draw the picture with rdkit. Si I test the command that Gred has written. The file has created but there are not image I have a white picture, it's not empty... That's not good. I would like to find this problem. Which version of the RDKit did you use? Did you run it on Windows or Linux? -greg ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] GUI Overview
Tks you Greg for your answer. If my brain is good, I'm remember that Noel O'Boyle (the cinfony creator's) subscribed to RDKIT mailing-list so maybe he could answer at my question. Cedric -Original Message- From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: vendredi, 30. avril 2010 11:16 To: Cedric MORETTI Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] GUI Overview Hi Cedric, On Fri, Apr 30, 2010 at 5:00 AM, Cedric MORETTI cedric.more...@firmenich.com wrote: Hello all, I read the RDKit_Overview.pdf. From this slides 19 until the slide 37 there a presentation a graphic interface. Somebody know, how I could load this interface ? That user interface is no longer supported; it's very unlikely that you will be able to get it running (you need a version of pyqt that works with qt version 3 and that's not an easy thing to find these days). I really need to update that document to remove the GUI discussion. -greg ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Error depicting a smiles string
Tks you Greg for your answer. If my brain is good, I'm remember that Noel O'Boyle (the cinfony creator's) subscribed to RDKIT mailing-list so maybe he could answer at my question. Cedric -Original Message- From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: vendredi, 30. avril 2010 11:14 To: Cedric MORETTI Cc: RDKit Discuss Subject: Re: [Rdkit-discuss] Error depicting a smiles string Hi, On Fri, Apr 30, 2010 at 5:06 AM, Cedric MORETTI cedric.more...@firmenich.com wrote: I use a Q42009 with the package Cinfony. I am in windows system ( :( ) The picture made 300x300 Size 4.75kb I can't answer questions about cinfony since I don't know know how it works. Please try using the RDKit without cinfony. Thanks, -greg ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] GUI Overview
My last answer is bad. I answer at the bad subject.. Tks Greg, for me, with RDKIT I has learned a Python. So, it's a really good for my internship in chemoinfirmatics. -Original Message- From: Cedric MORETTI [mailto:cedric.more...@firmenich.com] Sent: vendredi, 30. avril 2010 11:24 To: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] GUI Overview Tks you Greg for your answer. If my brain is good, I'm remember that Noel O'Boyle (the cinfony creator's) subscribed to RDKIT mailing-list so maybe he could answer at my question. Cedric -Original Message- From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: vendredi, 30. avril 2010 11:16 To: Cedric MORETTI Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] GUI Overview Hi Cedric, On Fri, Apr 30, 2010 at 5:00 AM, Cedric MORETTI cedric.more...@firmenich.com wrote: Hello all, I read the RDKit_Overview.pdf. From this slides 19 until the slide 37 there a presentation a graphic interface. Somebody know, how I could load this interface ? That user interface is no longer supported; it's very unlikely that you will be able to get it running (you need a version of pyqt that works with qt version 3 and that's not an easy thing to find these days). I really need to update that document to remove the GUI discussion. -greg ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] read a smi files
Hello, I am writing because I am seeking your help. I have a program that requires this input parameter reader1 = Chem.SDMolSupplier(C:\Test/testsdf.sdf) writer = Chem.SDWriter(C:\Data\test_out.sdf) I liked to read a file directly *. smi using this command reader1 = Chem.MolFromSmiles(C:\Test/testsmi.smi) writer = Chem.SDWriter(C:\Data\test_out.sdf) My smi file is this latter type ...@](C)(C(C)C)O ZINC02508045 C1C=CC[C@@h]...@h]1oc(=O)O2 ZINC17163557 C[C@@]12CCC3(C[C@@h]1cc...@]2(C#C)O)OCCO3ZINC01616187 COc1ccc(cc1OCc23c23)C=O ZINC05294043 CC(=O)OC[C@@h]1c...@](O1)(C)Cc2c2 ZINC01641674 CC(C)C(=C1C(=O)c2c2C1=O)OZINC01592093 c1ccc2c(c1)ccc3c2ccc4c3...@h](C4=O)OZINC06118532 c1cc(ccc1C=O)OCC2C2 ZINC19806585 C1CCC(C1)[...@h]2ccc[c@H]2O ZINC02168867 COc1(c1)C(=O)/C=C/c2ccc3c(c2)OCCO3ZINC05128906 Cc1cc(c(o1)C)C(=O)OCC(=O)C23CC4CC(C2)CC(C4)C3 ZINC04930263 c...@h]1ccc[c@]2(C1=CC(=O)CC2)C ZINC05081132 CC(=O)/C(=C/c1ccco1)/C(=O)OC(C)(C)CZINC01673320 C[C@@H](CC[C@@H](C(=C)C)O)C=C ZINC06020645 CC[C@@]12c...@h]3c4ccc(cc4c...@h]3[c@@h]1...@h]([C@@H]2O)O)OZINC17424830 C[C@@]1(C[C@@H]2[C@@H]2C[C@@]1(C)O)COC ZINC05464622 CC(C)(C)C(=O)Oc1ccc2c(cc(=O)oc2c1)c3c3ZINC01940013 c1ccc(cc1)c2coc3c3c2=O ZINC00895390 Cc12c1C3c4c(4C(=O)CC3CC2=O)C ZINC01601995 CC(C)[C@@H]1C[C@@H]([C@@](C=C1)(C)O)O ZINC14588844 Do you know how I can do? Thank you Moretti Cédric ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- Download Intel#174; Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] read a smi files
Igor, No it's normal If I put 2 slashes in the same direction (as the windows address), I have a problem pour read the files. Cedric -Original Message- From: Igor Filippov [Contr] [mailto:filipp...@mail.nih.gov] Sent: jeudi, 25. mars 2010 15:18 To: Cedric MORETTI Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] read a smi files Cedric, Not sure if it's relevant but I notice you have two different slashes in the path to testsmi.smi and testsdf.sdf. “reader1 = Chem.SDMolSupplier(C:\Test/testsdf.sdf)” ^^^ ^^^ Igor ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- Download Intel#174; Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] GUI Overview
Hello, I try to install and use the GUI that can be seen in the presentation RDKit_Overview.pdf on slide 19. For now only access the command line works. Thank you Cédric ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- Download Intel#174; Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] (no subject)
Hello, I would like to know if there is someone who uses utility Cinfony with RDKit. I use version 0.9 of Cinfony and an old version of RDKit (May 2008). There is no problem when using both programs. But I cannot arrive to install version Q2009P25, RDKit module is not found when I loaded. Although having only replace the contents of the directory rdkit Cinfony. ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- Download Intel#174; Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] rdkit and Cinfony
Hello, I would like to know if there is someone who uses utility Cinfony with RDKit. I use version 0.9 of Cinfony and an old version of RDKit (May 2008). There is no problem when using both programs. But I cannot arrive to install version Q2009P25, RDKit module is not found when I loaded. Although having only replace the contents of the directory rdkit Cinfony. Tks Cedric ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- Download Intel#174; Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] rdkit installation on windows
Hi all, I search a process to install RDKIT on Windows XP I have installed Python 3.1 and Cygwin. If I read the SoftwareRequidrements (RDKIT/Docs) I need NumPy but when I try to install NumPy I have a message error Python 2.6 required, which was found in the registry . There are a problem between NumPy and Python 3.1 ? Tks Cedric ** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ** -- Download Intel#174; Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
