[Rdkit-discuss] limit the execution time of the "EmbedMultipleConfs"

2020-02-03 Thread topgunhaides .
Hi guys, Is there a way to limit the execution time of the "EmbedMultipleConfs" function to like 10 seconds and return cids already generated? Thank you! Best, Leon ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net

[Rdkit-discuss] RWMols, sanitization & fingerprints

2020-02-03 Thread Alan Kerstjens Medina
Hello, I'm trying to "recreate" a template ROMol compound by editing a RWMol using a stochastic algorithm. To guide the algorithm I would like to use Morgan fingerprints, with the goal being to reach a Tanimoto coefficient of 1 between the current molecule's fingerprint and a reference

[Rdkit-discuss] Building on MacBook

2020-02-03 Thread David Cosgrove
Hi, I have just built the current snapshot of RDKit from the git repo on a MacBook Pro with the latest macOS (Catalina 10.15.3). I used the conda build recipe from https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md#how-to-build-from-source-with-conda : conda create -n