rdkit-discuss

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2022/07/17 Re: [Rdkit-discuss] Atom indexing with AssignBondOrdersFromTemplate Bennion, Brian via Rdkit-discuss
2022/07/16 [Rdkit-discuss] Atom indexing with AssignBondOrdersFromTemplate He, Amy
2022/07/16 [Rdkit-discuss] Associate Principal Bioinformatician/Data Scientist - Hit Discovery - AstraZeneca Sergio Martinez Cuesta
2022/07/15 Re: [Rdkit-discuss] fragment 3D molecules with BRICS Renato Freitas
2022/07/14 Re: [Rdkit-discuss] CalcNumAtoms import error Chris Swain via Rdkit-discuss
2022/07/14 Re: [Rdkit-discuss] CalcNumAtoms import error Axel Pahl
2022/07/14 Re: [Rdkit-discuss] CalcNumAtoms import error Ivan Tubert-Brohman
2022/07/14 Re: [Rdkit-discuss] fragment 3D molecules with BRICS Rafael L via Rdkit-discuss
2022/07/14 [Rdkit-discuss] CalcNumAtoms import error Chris Swain via Rdkit-discuss
2022/07/13 [Rdkit-discuss] fragment 3D molecules with BRICS Renato Freitas
2022/07/13 Re: [Rdkit-discuss] 2022 RDKit UGM registration open Téletchéa Stéphane
2022/07/12 Re: [Rdkit-discuss] molecular propierties from MolFile, multiprocessing and SDMolSupplier Diogo Martins
2022/07/12 [Rdkit-discuss] molecular propierties from MolFile, multiprocessing and SDMolSupplier Eduardo Mayo
2022/07/06 Re: [Rdkit-discuss] Integrating xyz2mol into the RDKit Diogo Martins
2022/07/06 Re: [Rdkit-discuss] Permutation of multiple enumeration Carsten Bauer
2022/07/06 Re: [Rdkit-discuss] Permutation of multiple enumeration Patrick Walters
2022/07/06 Re: [Rdkit-discuss] Permutation of multiple enumeration Andrew Dalke
2022/07/06 [Rdkit-discuss] Permutation of multiple enumeration Carsten Bauer
2022/07/06 Re: [Rdkit-discuss] Color bonds with value David Cosgrove
2022/07/05 Re: [Rdkit-discuss] Color bonds with value Paolo Tosco
2022/07/05 Re: [Rdkit-discuss] Web-front end for PostgreSQL database with RDKit cartridge Ádám Baróthi
2022/07/05 [Rdkit-discuss] Color bonds with value Storer, Joey (J) via Rdkit-discuss
2022/07/05 Re: [Rdkit-discuss] Web-front end for PostgreSQL database with RDKit cartridge Axel Pahl
2022/07/05 [Rdkit-discuss] Web-front end for PostgreSQL database with RDKit cartridge Charmaine Siu Man Chu
2022/07/04 Re: [Rdkit-discuss] Library enumeration in multiple positions with no cross permutation Rafael L via Rdkit-discuss
2022/07/04 [Rdkit-discuss] Library enumeration in multiple positions with no cross permutation Carsten Bauer
2022/07/04 [Rdkit-discuss] chemfp 4.0 Andrew Dalke
2022/06/30 [Rdkit-discuss] Integrating xyz2mol into the RDKit Sreya Gogineni
2022/06/19 Re: [Rdkit-discuss] atom indexing in mol and conformer Ling Chan
2022/06/19 Re: [Rdkit-discuss] atom indexing in mol and conformer Sereina Riniker
2022/06/18 [Rdkit-discuss] atom indexing in mol and conformer Ling Chan
2022/06/17 Re: [Rdkit-discuss] Different 3D descriptors depending on mol reading method J Sousa
2022/06/16 Re: [Rdkit-discuss] What is the recommended 3D-sensitive file format to use with RDKit? Dan Nealschneider
2022/06/16 Re: [Rdkit-discuss] What is the recommended 3D-sensitive file format to use with RDKit? Greg Landrum
2022/06/16 [Rdkit-discuss] What is the recommended 3D-sensitive file format to use with RDKit? Francois Berenger
2022/06/15 Re: [Rdkit-discuss] Different 3D descriptors depending on mol reading method Diogo Martins
2022/06/15 Re: [Rdkit-discuss] Different 3D descriptors depending on mol reading method J Sousa
2022/06/14 Re: [Rdkit-discuss] Different 3D descriptors depending on mol reading method Greg Landrum
2022/06/14 Re: [Rdkit-discuss] [*External*] Question on tautomer standardization on RDKit Guillaume GODIN via Rdkit-discuss
2022/06/14 [Rdkit-discuss] Question on tautomer standardization on RDKit Yankang Jing
2022/06/14 [Rdkit-discuss] Different 3D descriptors depending on mol reading method J Sousa
2022/06/14 Re: [Rdkit-discuss] about SMILES Jean-Marc Nuzillard
2022/06/13 Re: [Rdkit-discuss] about SMILES Greg Landrum
2022/06/13 Re: [Rdkit-discuss] about SMILES Jean-Marc Nuzillard
2022/06/13 Re: [Rdkit-discuss] about SMILES Nils Weskamp
2022/06/13 [Rdkit-discuss] about SMILES Jean-Marc Nuzillard
2022/06/07 Re: [Rdkit-discuss] SMARTS pattern Greg Landrum
2022/06/07 Re: [Rdkit-discuss] SMARTS pattern Wim Dehaen
2022/06/07 Re: [Rdkit-discuss] SMARTS pattern Geoffrey Hutchison
2022/06/07 Re: [Rdkit-discuss] SMARTS pattern Ivan Tubert-Brohman
2022/06/07 Re: [Rdkit-discuss] SMARTS pattern Ivan Tubert-Brohman
2022/06/07 [Rdkit-discuss] Problem with Mol type in PostgreSQL and asyncpg Katarzyna Rzęsikowska
2022/06/07 [Rdkit-discuss] SMARTS pattern Eduardo Mayo
2022/05/31 Re: [Rdkit-discuss] Building RDKit on Windows for pgAdmin (Postgres) Charmaine Siu Man Chu
2022/05/24 Re: [Rdkit-discuss] SGroup information in SD files Greg Landrum
2022/05/24 Re: [Rdkit-discuss] SGroup information in SD files Dan Nealschneider
2022/05/24 [Rdkit-discuss] SGroup information in SD files thomas.fox
2022/05/23 [Rdkit-discuss] Post Doc - Machine Learning in Drug Discovery Nils Weskamp
2022/05/16 Re: [Rdkit-discuss] Cannot get the desired result from AllChem.ReplaceSubstructs Ming Hao
2022/05/15 Re: [Rdkit-discuss] Cannot get the desired result from AllChem.ReplaceSubstructs Rafael L via Rdkit-discuss
2022/05/15 Re: [Rdkit-discuss] Cannot get the desired result from AllChem.ReplaceSubstructs Ming Hao
2022/05/15 Re: [Rdkit-discuss] Multi-line atom label David Cosgrove
2022/05/14 Re: [Rdkit-discuss] Cannot get the desired result from AllChem.ReplaceSubstructs Christopher Mayer-Bacon
2022/05/14 [Rdkit-discuss] Cannot get the desired result from AllChem.ReplaceSubstructs Ming Hao
2022/05/13 [Rdkit-discuss] Multi-line atom label Márton Vass
2022/05/07 Re: [Rdkit-discuss] Annotations get trimmed on molecule renderings Gianmarco Ghiandoni
2022/05/06 Re: [Rdkit-discuss] Annotations get trimmed on molecule renderings David Cosgrove
2022/05/06 [Rdkit-discuss] Use custom tautomer rules in Rdkit Chicago Ji
2022/05/06 Re: [Rdkit-discuss] Annotations get trimmed on molecule renderings Gianmarco Ghiandoni
2022/05/05 Re: [Rdkit-discuss] Annotations get trimmed on molecule renderings David Cosgrove
2022/05/04 [Rdkit-discuss] Availability of new and updated command line scripts Manish Sud
2022/05/04 Re: [Rdkit-discuss] Annotations get trimmed on molecule renderings David Cosgrove
2022/05/04 [Rdkit-discuss] Annotations get trimmed on molecule renderings Gianmarco Ghiandoni
2022/05/02 Re: [Rdkit-discuss] Clustering Tristan Camilleri
2022/05/02 Re: [Rdkit-discuss] Clustering Giovanni Tricarico
2022/05/01 Re: [Rdkit-discuss] Clustering Tristan Camilleri
2022/05/01 Re: [Rdkit-discuss] chemical database management software John Clos
2022/05/01 Re: [Rdkit-discuss] Clustering Tristan Camilleri
2022/05/01 Re: [Rdkit-discuss] Clustering Patrick Walters
2022/05/01 Re: [Rdkit-discuss] Clustering Patrick Walters
2022/05/01 Re: [Rdkit-discuss] Clustering Rajarshi Guha
2022/05/01 [Rdkit-discuss] Clustering Tristan Camilleri
2022/05/01 Re: [Rdkit-discuss] chemical database management software Zhenting Gao via Rdkit-discuss
2022/04/30 [Rdkit-discuss] chemical database management software Marawan Hussien via Rdkit-discuss
2022/04/28 [Rdkit-discuss] Drawing 2D images from PDB filles Enrico Martinez
2022/04/19 Re: [Rdkit-discuss] permutations of symmetric atoms Diogo Martins
2022/04/16 Re: [Rdkit-discuss] permutations of symmetric atoms Greg Landrum
2022/04/15 [Rdkit-discuss] permutations of symmetric atoms Diogo Martins
2022/04/14 Re: [Rdkit-discuss] Building RDKit on Windows for pgAdmin (Postgres) Paolo Tosco
2022/04/14 Re: [Rdkit-discuss] how to report SDF records for which Chem.ForwardSDMolSupplier returns None? Giovanni Tricarico
2022/04/14 Re: [Rdkit-discuss] how to report SDF records for which Chem.ForwardSDMolSupplier returns None? Andrew Dalke
2022/04/14 Re: [Rdkit-discuss] how to report SDF records for which Chem.ForwardSDMolSupplier returns None? Ivan Tubert-Brohman
2022/04/14 Re: [Rdkit-discuss] how to report SDF records for which Chem.ForwardSDMolSupplier returns None? Andrew Dalke
2022/04/14 [Rdkit-discuss] Building RDKit on Windows for pgAdmin (Postgres) Charmaine Siu Man Chu
2022/04/14 Re: [Rdkit-discuss] how to report SDF records for which Chem.ForwardSDMolSupplier returns None? Gyro Funch
2022/04/13 Re: [Rdkit-discuss] how to report SDF records for which Chem.ForwardSDMolSupplier returns None? Giovanni Tricarico
2022/04/13 Re: [Rdkit-discuss] how to report SDF records for which Chem.ForwardSDMolSupplier returns None? Nils Weskamp
2022/04/13 [Rdkit-discuss] how to report SDF records for which Chem.ForwardSDMolSupplier returns None? Giovanni Tricarico
2022/04/09 Re: [Rdkit-discuss] Adjusting/neutralising the formal charges on a molecule Gianmarco Ghiandoni
2022/04/08 Re: [Rdkit-discuss] Adjusting/neutralising the formal charges on a molecule Paolo Tosco
2022/04/08 [Rdkit-discuss] Adjusting/neutralising the formal charges on a molecule Gianmarco Ghiandoni
2022/04/07 [Rdkit-discuss] Cheminformatics and Data Science Job Opportunity Jonas Bostrom via Rdkit-discuss
2022/04/07 Re: [Rdkit-discuss] Atom removal messes up with the electronic configuration of rings Paolo Tosco
2022/04/07 Re: [Rdkit-discuss] Atom removal messes up with the electronic configuration of rings Gianmarco Ghiandoni
2022/04/07 Re: [Rdkit-discuss] Atom removal messes up with the electronic configuration of rings Paolo Tosco
2022/04/07 [Rdkit-discuss] Atom removal messes up with the electronic configuration of rings Gianmarco Ghiandoni
2022/04/04 Re: [Rdkit-discuss] issue with V3000 SD files containing enhanced stereochemistry information Giovanni Tricarico
2022/04/04 Re: [Rdkit-discuss] issue with V3000 SD files containing enhanced stereochemistry information Dan Nealschneider
2022/04/04 [Rdkit-discuss] issue with V3000 SD files containing enhanced stereochemistry information Giovanni Tricarico
2022/03/31 Re: [Rdkit-discuss] Tautomers in drug like molecules Rafael L via Rdkit-discuss
2022/03/31 [Rdkit-discuss] Tautomers in drug like molecules Marawan Hussien via Rdkit-discuss
2022/03/30 Re: [Rdkit-discuss] Comparison of the docking conformations with the X-ray pose Pavel Polishchuk
2022/03/30 [Rdkit-discuss] Comparison of the docking conformations with the X-ray pose Enrico Martinez
2022/03/29 Re: [Rdkit-discuss] pharmacophore Francois Berenger
2022/03/29 Re: [Rdkit-discuss] pharmacophore Patrick Walters
2022/03/29 Re: [Rdkit-discuss] pharmacophore Greg Landrum
2022/03/29 [Rdkit-discuss] pharmacophore Muhammad Akram
2022/03/28 Re: [Rdkit-discuss] Change font size in atom.SetProp("atomNote") Gianmarco Ghiandoni
2022/03/28 Re: [Rdkit-discuss] Change font size in atom.SetProp("atomNote") Paolo Tosco
2022/03/28 Re: [Rdkit-discuss] Change font size in atom.SetProp("atomNote") Gianmarco Ghiandoni
2022/03/28 Re: [Rdkit-discuss] Change font size in atom.SetProp("atomNote") Paolo Tosco
2022/03/28 [Rdkit-discuss] Change font size in atom.SetProp("atomNote") Gianmarco Ghiandoni
2022/03/24 Re: [Rdkit-discuss] Forcing depiction to match input mol block Ádám Baróthi
2022/03/23 Re: [Rdkit-discuss] Forcing depiction to match input mol block Greg Landrum
2022/03/23 [Rdkit-discuss] 2D drawing with template Jean-Marc Nuzillard
2022/03/22 Re: [Rdkit-discuss] rdkit & Coordination chemistry on Mg Jan Halborg Jensen
2022/03/22 Re: [Rdkit-discuss] rdkit & Coordination chemistry on Mg JW Feng
2022/03/22 Re: [Rdkit-discuss] rdkit & Coordination chemistry on Mg Jan Halborg Jensen
2022/03/22 Re: [Rdkit-discuss] rdkit & Coordination chemistry on Mg Marco Stenta
2022/03/22 [Rdkit-discuss] rdkit & Coordination chemistry on Mg Marco Stenta
2022/03/22 [Rdkit-discuss] Forcing depiction to match input mol block Ádám Baróthi
2022/03/21 [Rdkit-discuss] GetBestRMS() and optimal RMS Zhi Sun
2022/03/18 Re: [Rdkit-discuss] Beta of the 2022.03.1 release available Greg Landrum
2022/03/18 Re: [Rdkit-discuss] Beta of the 2022.03.1 release available Markus Sitzmann
2022/03/18 [Rdkit-discuss] Beta of the 2022.03.1 release available Greg Landrum
2022/03/13 Re: [Rdkit-discuss] problem saving rdSubstructLibrary. Patrick Walters
2022/03/12 Re: [Rdkit-discuss] problem saving rdSubstructLibrary. Greg Landrum
2022/03/12 [Rdkit-discuss] problem saving rdSubstructLibrary. Patrick Walters
2022/03/09 Re: [Rdkit-discuss] How to get the electronegativity of an atom? Greg Landrum
2022/03/08 [Rdkit-discuss] Job opportunity at Remix Therapeutics - Cambridge, US Sarah Sirin
2022/03/08 Re: [Rdkit-discuss] How to get the electronegativity of an atom? Francois Berenger
2022/03/08 [Rdkit-discuss] How to get the electronegativity of an atom? Francois Berenger
2022/03/07 Re: [Rdkit-discuss] Find structures with "non-organic" atoms Rafael L via Rdkit-discuss
2022/03/07 Re: [Rdkit-discuss] Question matching substructures from SMARTS with explicit hydrogens David Cosgrove
2022/03/07 Re: [Rdkit-discuss] Question matching substructures from SMARTS with explicit hydrogens Adam Moyer
2022/03/06 Re: [Rdkit-discuss] Find structures with "non-organic" atoms Greg Landrum
2022/03/06 Re: [Rdkit-discuss] Find structures with "non-organic" atoms Manish Sud
2022/03/05 Re: [Rdkit-discuss] Find structures with "non-organic" atoms Patrick Walters
2022/03/05 [Rdkit-discuss] Find structures with "non-organic" atoms Rafael L via Rdkit-discuss
2022/03/04 Re: [Rdkit-discuss] JS funtionality Tim Dudgeon
2022/03/03 Re: [Rdkit-discuss] Cheminformatics Intern at Blueprint Medicine Christopher Mayer-Bacon
2022/03/03 Re: [Rdkit-discuss] Cheminformatics Intern at Blueprint Medicine Cheng Fang
2022/03/03 [Rdkit-discuss] Cheminformatics Intern at Blueprint Medicine Cheng Fang
2022/03/03 Re: [Rdkit-discuss] JS funtionality Paolo Tosco
2022/03/03 Re: [Rdkit-discuss] deprotection of dimthyl acetal? Bennion, Brian via Rdkit-discuss
2022/03/03 [Rdkit-discuss] JS funtionality Tim Dudgeon
2022/03/03 [Rdkit-discuss] 2022 RDKit UGM registration open Greg Landrum
2022/03/02 Re: [Rdkit-discuss] deprotection of dimthyl acetal? Kangway Chuang via Rdkit-discuss
2022/03/02 [Rdkit-discuss] deprotection of dimthyl acetal? Bennion, Brian via Rdkit-discuss
2022/03/01 Re: [Rdkit-discuss] Question matching substructures from SMARTS with explicit hydrogens Ivan Tubert-Brohman
2022/03/01 Re: [Rdkit-discuss] Question matching substructures from SMARTS with explicit hydrogens David Cosgrove
2022/02/28 Re: [Rdkit-discuss] Atom sequence in 3D coordinates (H's at the end) Paolo Tosco
2022/02/28 [Rdkit-discuss] Atom sequence in 3D coordinates (H's at the end) Storer, Joey (J) via Rdkit-discuss
2022/02/28 [Rdkit-discuss] Question matching substructures from SMARTS with explicit hydrogens Adam Moyer
2022/02/20 Re: [Rdkit-discuss] specifying deprotection Greg Landrum
2022/02/16 [Rdkit-discuss] Job opportunity at insitro Fiorella Ruggiu
2022/02/16 [Rdkit-discuss] specifying deprotection Charmaine Siu Man Chu
2022/02/14 Re: [Rdkit-discuss] Delete atoms can leave dangling aromaticity Tim Dudgeon
2022/02/14 Re: [Rdkit-discuss] Delete atoms can leave dangling aromaticity Paolo Tosco
2022/02/14 [Rdkit-discuss] Delete atoms can leave dangling aromaticity Tim Dudgeon
2022/02/11 Re: [Rdkit-discuss] molecule layout to optimise available space Rocco Moretti
2022/02/11 Re: [Rdkit-discuss] molecule layout to optimise available space Tim Dudgeon
2022/02/11 Re: [Rdkit-discuss] molecule layout to optimise available space Greg Landrum
2022/02/11 Re: [Rdkit-discuss] molecule layout to optimise available space Tim Dudgeon
2022/02/11 Re: [Rdkit-discuss] molecule layout to optimise available space Greg Landrum
2022/02/11 [Rdkit-discuss] molecule layout to optimise available space Tim Dudgeon
2022/02/09 [Rdkit-discuss] mmpdb 3.0b1 Andrew Dalke
2022/02/09 Re: [Rdkit-discuss] Font size when drawing molecules David Cosgrove
2022/02/09 Re: [Rdkit-discuss] Font size when drawing molecules Tim Dudgeon
2022/02/09 Re: [Rdkit-discuss] Problem with depicting reaction SMARTS Mark Mackey via Rdkit-discuss
2022/02/09 Re: [Rdkit-discuss] Font size when drawing molecules David Cosgrove
2022/02/09 Re: [Rdkit-discuss] Font size when drawing molecules Tim Dudgeon
2022/02/09 Re: [Rdkit-discuss] Font size when drawing molecules Paolo Tosco
2022/02/09 [Rdkit-discuss] Font size when drawing molecules Tim Dudgeon
2022/02/08 Re: [Rdkit-discuss] ReplaceSubstructs result: 2 pieces vs 1 piece Ling Chan
2022/02/08 Re: [Rdkit-discuss] Problem with depicting reaction SMARTS Paolo Tosco
2022/02/08 [Rdkit-discuss] Problem with depicting reaction SMARTS Mark Mackey via Rdkit-discuss
2022/02/08 [Rdkit-discuss] RDKit and GSoC 2022 Greg Landrum
2022/02/07 [Rdkit-discuss] DeleteSubstructs next to a charged atom Ling Chan
2022/02/07 [Rdkit-discuss] ReplaceSubstructs result: 2 pieces vs 1 piece Ling Chan
2022/02/04 Re: [Rdkit-discuss] double bond in a ring Shani Zev
2022/02/03 Re: [Rdkit-discuss] double bond in a ring Juuso Lehtivarjo
2022/02/03 [Rdkit-discuss] SciPy Chemistry and Materials track Chaya Stern
2022/01/27 Re: [Rdkit-discuss] double bond in a ring Greg Landrum
2022/01/27 [Rdkit-discuss] double bond in a ring Shani Zev
2022/01/26 Re: [Rdkit-discuss] Dask + Rdkit Use Cases Oren Herschander
2022/01/26 Re: [Rdkit-discuss] problem with latest bulds? Tim Dudgeon
2022/01/26 Re: [Rdkit-discuss] problem with latest bulds? Tim Dudgeon
2022/01/26 Re: [Rdkit-discuss] problem with latest bulds? Paolo Tosco
2022/01/26 Re: [Rdkit-discuss] problem with latest bulds? David Cosgrove