Re: [Rdkit-discuss] GetSubstructMatches

Sure, it works! Thanks, Greg. Jean-Marc Le 14/12/2016 à 17:43, Greg Landrum a écrit : Hi Jean-Marc, The answer is in the error message, once you know how to read it, which isn't really trivial: On Wed, Dec 14, 2016 at 5:35 PM, Jean-Marc Nuzillard

Re: [Rdkit-discuss] GetSubstructMatches

Hi Jean-Marc, The answer is in the error message, once you know how to read it, which isn't really trivial: On Wed, Dec 14, 2016 at 5:35 PM, Jean-Marc Nuzillard < jm.nuzill...@univ-reims.fr> wrote: > > Traceback (most recent call last): >File "glmap.py", line 11, in > matches =

[Rdkit-discuss] best free protein-ligand structure interaction fingerprint API

I am sorry for being off-topic. I would like to ask if anyone can suggest me any good python API that calculates protein-ligand structure interaction fingerprints as bit arrays. Preferably open source so I can incorporate it into my own code. thanks Thomas --

[Rdkit-discuss] Another Can't kekulize mol question

Hello all: This might be another FAQ but here it goes. I am wondering if there is a convenient way to output those structures throwing errors. BTW, the molecules were sanitized. As always, any input is highly appreciated. Markus

[Rdkit-discuss] GetSubstructMatches

Hi all, I have encountered the following problem : Traceback (most recent call last): File "glmap.py", line 11, in matches = mol.GetSubstructMatches(skel) Boost.Python.ArgumentError: Python argument types in Mol.GetSubstructMatches(Mol, str) did not match C++ signature: