Re: [Rdkit-discuss] reading PDB file failed after reading sdf on Windows

Hi Julia, I just tried to reproduce the problem on my 64bit Win7 machine, but was not successful: $ python -i Python 2.7.3 (default, Apr 10 2012, 23:24:47) [MSC v.1500 64 bit (AMD64)] on win32 Type "help", "copyright", "credits" or "license" for more information. >>> from rdkit import rdBase >>> r

Re: [Rdkit-discuss] docker.io - container for fully fledged rdkit installation on linux?

Dear Igor, Le 27/11/2013 16:20, Igor Filippov a écrit : > Not to criticize or anything, but I've seen this issue quite a few > times - perhaps the problem > is actually with me and everybody else is "in the know"? Don't worry, Igor, the same feeling comes to me as well. You are not alone ;-) J

Re: [Rdkit-discuss] docker.io - container for fully fledged rdkit installation on linux?

Ah, thank you! This explanation makes sense. It is not trivial to figure out from the website - the "learn more" gives some hints of universal packaging, but not the real description. Also, how is it "learn more" if this is the very first hint as to what the software actually does. Igor On Wed,

Re: [Rdkit-discuss] docker.io - container for fully fledged rdkit installation on linux?

It is basically a VM that can be scripted from the host system. The VM client can be preconfigured with anything your software depends on (including databases etc and can be based on arbitrary Linux distributions independent of the Linux distribution of the host). On Wed, Nov 27, 2013 at 4:20 PM,

Re: [Rdkit-discuss] Minimising bits of molecules?

Dear Michal, internal coordinate constraints are part of the plan - not sure whether I will succeed in adding constraints on both atoms and internals by the end of the week, but I'll try. Cheers, p. On 11/27/2013 04:41 PM, Michal Krompiec wrote: > Dear Paolo, > Is it possible to add also the

Re: [Rdkit-discuss] Minimising bits of molecules?

Dear Paolo, Is it possible to add also the option to freeze certain internal coordinates (I am particularly interested in freezing the dihedral angles)? Best wishes, Michal On 26 November 2013 18:09, Paolo Tosco wrote: > Dear James, > > I will try to get it done during the weekend - I'll get back

Re: [Rdkit-discuss] docker.io - container for fully fledged rdkit installation on linux?

Not to criticize or anything, but I've seen this issue quite a few times - perhaps the problem is actually with me and everybody else is "in the know"? I've spent last few minutes clicking around Docker website, I still cannot figure out what it is and what it does? I found that it runs on all Lin

Re: [Rdkit-discuss] docker.io - container for fully fledged rdkit installation on linux?

Hi rdkitters, New release of Docker is availableand it brings one very impotant improvement - it runs on any linux distribution (as long as the kernel is 3.8 or later). I updated "RDKit Dockerfile