Re: [Rdkit-discuss] anaconda and virtualenv

Hi Tom, Why don't you create a virtual environment in Anaconda and install RDkit there? https://uoa-eresearch.github.io/eresearch-cookbook/recipe/2014/11/20/conda/ Create virtual environments for python with conda

[Rdkit-discuss] saltremover substructures

Hello, I was doing some tests with the SaltRemover and I stumbled upon this case: I have a list of inactive ingredients/salts which contains hexane. If I define it as a salt for the SaltRemover, it will also remove cyclohexane fragments from the molecule (strippedmol is then empty). mol =

Re: [Rdkit-discuss] RDKit and organometallics

Hi Henrique, You could try using v3000 sd files. Here's a blog about this: https://www.wildcardconsulting.dk/useful-information/how-to-solve-problems-with-coordinate-bonds-in-rdkit/ Best, Malgorzata From: Henrique Castro Sent: 13 November 2018 11:57:34

Re: [Rdkit-discuss] duplicate checks for organometallics

. Cheers From: Greg Landrum Sent: 03 November 2018 16:04:11 To: Malgorzata Werner Cc: RDKit Discuss Subject: Re: [Rdkit-discuss] duplicate checks for organometallics Hi Malgorzata, Organometallics are definitely challenging. The biggest problem here