rdkit-discuss  

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

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