Re: [Rdkit-discuss] Trouble with conda build in Docker

Hi Markus, On Thu, Apr 6, 2017 at 12:03 AM, Markus Sitzmann wrote: > Hi (Riccardo). > > I have trouble with the conda build in Docker (I just updated to the most > recent version which triggered the new build) - below is the error trace. I > took the original Docker

Re: [Rdkit-discuss] Trouble with conda build in Docker

Thanks Riccardo for your reply I tried both master and development - both with your Dockerscript (which starts from centos) and mine (which starts from Debian:jessie). Same result everywhere. I haven't built it in a while, too, but since I updated to Docker CE, Version 17.03, it triggered this

[Rdkit-discuss] Functions to call to generate wedge information when given 3D coordinates (C++)

Hello again! RDKit nicely provides several functions to accept molecule input under the FileParsers module. For example, we have MolFileToMol(), MolBlockToMol(), Mol2FileToMol(), and so forth. Each of these parses the input and then does various cleanup to generate stereochemistry and such. In