Re: [Rdkit-discuss] GetSubstructMatches and unique match

Dear Paolo, this answers my question as well, but in an unexpected way. Best, Jean-Marc Le 05/05/2020 à 14:52, Paolo Tosco a écrit : Dear Quoc-Tuan, this should do what you need: https://gist.github.com/ptosco/dc4d27153e6e8e45aed654761e4d7409 Cheers, p. On 05/05/2020 11:52, Quoc-Tuan

[Rdkit-discuss] Google Summer of Code 2020

Hello Everyone I am Manan Goel, an undergraduate student at IIIT Hyderabad (India) and I'll be contributing to RDkit for GSoC 2020. My project involves integrating trained neural networks with RDkit. I aim to add the ANI neural

[Rdkit-discuss] write sdf properties without position number

Hi RDKit users, Writing molecules in a sdf with properties automatically add a number after the property name which is the position of the associated molecule in the file: >(1) CHEMBL123 How can I change this so there is no number? The program that I am using to read the sdf file fails

Re: [Rdkit-discuss] write sdf properties without position number

Hi Nicolas, quick and dirty solution: strip it with a regex, e.g. sed 's|^\(>  <.*>\) *([0-9]*)|\1|' HTH, p. On 05/05/2020 16:35, Nicolas Bosc wrote: Hi RDKit users, Writing molecules in a sdf with properties automatically add a number after the property name which is the position of the

Re: [Rdkit-discuss] GetSubstructMatches and unique match

Dear Quoc-Tuan, this should do what you need: https://gist.github.com/ptosco/dc4d27153e6e8e45aed654761e4d7409 Cheers, p. On 05/05/2020 11:52, Quoc-Tuan DO wrote: Dear Paolo, Thank you for your reply. I understand now... I did not use uniquify option first then only uniquify=True. I

Re: [Rdkit-discuss] GetSubstructMatches and unique match

Dear Paolo, Thank you for your reply. I understand now... I did not use uniquify option first then only uniquify=True. I thought the default would be uniquify=False. Actually my problem is to find 2 distinct units of isoprene (pattern) in the borneol (smiles) as

[Rdkit-discuss] Parallel conformation generation

Hi, I’ve been using the parallel conformation generation code ( https://buildmedia.readthedocs.org/media/pdf/rdkit/latest/rdkit.pdf page 95) in a number of projects including the open source antibiotics.