[Rdkit-discuss] how to append conformer number to molecule name in SDF output file?

Hello, I am generating conformers. When I write them out, I'd like that they are named like this: molName_001 molName_002 ... So that, down the line, I know with which conformer of which molecule I am working with. So: "parent" molecule name followed by one '_' then the conformer Id in a

[Rdkit-discuss] starting 3D structures in conformer generation

dear RDKit experts, i have a question about conformer generation, maybe best posed on an example: i'm working with macrocycles which have few amide groups. As in each amide group H(-N) and O(=C) atoms can have two positions with respect to a rigid part of a molecule (amide groups are direct

Re: [Rdkit-discuss] UGM 2017 details

Yes thanks for this complete answer. Colin Bournez On 13/06/17 16:27, Greg Landrum wrote: Hi Colin, On Tue, Jun 13, 2017 at 3:54 PM, Colin Bournez > wrote: I have a question concerning the hackaton, does it consist

Re: [Rdkit-discuss] UGM 2017 details

Hi Colin, On Tue, Jun 13, 2017 at 3:54 PM, Colin Bournez < colin.bour...@univ-orleans.fr> wrote: > > I have a question concerning the hackaton, does it consist in defined > groups in which you work all day on the same subject or will it be possible > to switch groups and work in different