Re: [Rdkit-discuss] atom mapping in reaction searches

Hey guys,   any chance to get an answer on my issue? Even if the answer is that this feature is currently not included in RDKit, it would still be helpful :-)   Best regards Sebastian   Gesendet: Dienstag, 24. April 2018 um 09:33 Uhr Von: "Sebastian Wandernoth" An: 

Re: [Rdkit-discuss] Atom mapping

On 05/09/2018 10:27 AM, carlo del moro wrote: > Dear All, > > we would like to know if it is possible to map the atom's ID of a SMILES > represented substructure to the atom sequence of a ligand contained in a > pdb file. This in order to get the spatial coordinates related to such >

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

And I have uploaded a source tar.gz and a binary wheel to PyPI. That means you can do "pip install mmpdb" to install this most recent version. Andrew da...@dalkescientific.com > On May 9, 2018, at 18:04, Kramer, Christian

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

Dear all, Andrew's fix for the wildcard atom representation in RDKit 2018.3 has just been incorporated into the main mmpdb branch. If you download the latest version of mmpdb, it should now work with with the current version and also with previous RDKit versions. Note that you have to rebuild

Re: [Rdkit-discuss] Atom mapping

On 09/05/2018 16:27, carlo del moro wrote: we would like to know if it is possible to map the atom's ID of a SMILES represented substructure to the atom sequence of a ligand contained in a pdb file. This in order to get the spatial coordinates related to such substructure. Depending on

[Rdkit-discuss] Atom mapping

Dear All, we would like to know if it is possible to map the atom's ID of a SMILES represented substructure to the atom sequence of a ligand contained in a pdb file. This in order to get the spatial coordinates related to such substructure. Best regards Carlo