[Rdkit-discuss] RDkit library path

Hello RDkit users! I installed RDkit on CentOS 6.4 using the rpm rdkit-2014.09.1-1.el6.x86_64.rpm and python-rdkit-2014.09.01-1.el6.x86_64.rpm I can use RDkit in python without any problem. By the way, thank you for developing this useful software. Recently, I have installed a R package

[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 Paolo, Thank you. You spoonfed me! Nicolas > On 5 May 2020, at 17:25, Paolo Tosco wrote: > > Hi Nicolas, > > quick and dirty solution: strip it with a regex, e.g. > > sed 's|^\(> <.*>\) *([0-9]*)|\1|' > > HTH, > p. > > On 05/05/2020

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

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 w

Re: [Rdkit-discuss] Removing solvent and ions from dataset

Hi Max, Third alternative: https://github.com/chembl/ChEMBL_Structure_Pipeline parent_molblock, _ = standardizer.get_parent_molblock(o_molblock) This will strip the molecule. Nicolas > On 8 Jun 2020, at 08:19, Pierre-Marie Allard >

Re: [Rdkit-discuss] Query on a failed molecule from SureChEMBL

Hi Lewis, Currently structures are generated automatically in SureChEMBL so this kind of error unfortunately happens… My colleagues will address this issue as soon as possible. Cheers, Nicolas --- Dr Nicolas Bosc Data Mining and Analysis Scientist