[Rdkit-discuss] 2014.09 (Q3 2014) RDKit Release

2014-10-30 Thread Greg Landrum
Dear all, I'm pleased to announce that the next version of the RDKit -- 2014.09 (a.k.a. Q3 2014) -- is released. The release notes are below. The release and binary files are on the github release page: https://github.com/rdkit/rdkit/releases/tag/Release_2014_09_1 as well as the sourceforge

Re: [Rdkit-discuss] [Rdkit-devel] 2014.09 (Q3 2014) RDKit Release

2014-10-30 Thread Gianluca Sforna
On Thu, Oct 30, 2014 at 7:23 AM, Greg Landrum greg.land...@gmail.com wrote: I'm pleased to announce that the next version of the RDKit -- 2014.09 (a.k.a. Q3 2014) -- is released. The release notes are below. The release and binary files are on the github release page:

Re: [Rdkit-discuss] [Rdkit-devel] 2014.09 (Q3 2014) RDKit Release

2014-10-30 Thread Samo Turk
Arch Linux PKGBUILD: https://gist.github.com/samoturk/32e36597f0b4aac51ba0 openSUSE SPEC: https://gist.github.com/samoturk/d2e717abc9204d632d5c On Thu, Oct 30, 2014 at 12:53 PM, Gianluca Sforna gia...@gmail.com wrote: On Thu, Oct 30, 2014 at 7:23 AM, Greg Landrum greg.land...@gmail.com

[Rdkit-discuss] Export pandas DataFrame to xlsx with molecule images

2014-10-30 Thread Samo Turk
Hi rdkiters, Due to popular demand I started to work on a function to export pandas DataFrame to xlsx with molecule images embedded. Because of the xlsx specifics the code is not optimal. The most annoying thing about this implementation is that it has to write all images to the hard drive,

[Rdkit-discuss] GetSubstructMatches() and resonance structures

2014-10-30 Thread Paolo Tosco
Dear all, The following code snippet compares two resonance structures of formate anion: import rdkit from rdkit import Chem mol1=Chem.MolFromSmiles('C([O-])=O') mol2=Chem.MolFromSmiles('C(=O)[O-]') mol1.GetSubstructMatches(mol2, uniquify = False) ((0, 2, 1),) mol1.GetSubstructMatches(mol1,