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• [Rdkit-discuss] Molfile from smiles Santiago Fraga
  • Re: [Rdkit-discuss] Molfile from smiles Ling Chan
  • Re: [Rdkit-discuss] Molfile from smiles Santiago Fraga
  • Re: [Rdkit-discuss] Molfile from smiles Wim Dehaen
  • Re: [Rdkit-discuss] Molfile from smiles Santiago Fraga
  • Re: [Rdkit-discuss] Molfile from smiles David Cosgrove
  • Re: [Rdkit-discuss] Molfile from smiles Santiago Fraga
• [Rdkit-discuss] I encountered some issues while using RDKit [QQ????] ???????? via Rdkit-discuss
• [Rdkit-discuss] Deuterium/Tritium labels in Molfile Santiago Fraga
  • Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile Wim Dehaen
  • Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile Santiago Fraga
  • Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile Wim Dehaen
  • Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile Santiago Fraga
  • Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile Paolo Tosco
• [Rdkit-discuss] Problems reading XYZ file Gustavo Seabra
  • Re: [Rdkit-discuss] Problems reading XYZ file Jan Halborg Jensen
  • Re: [Rdkit-discuss] Problems reading XYZ file Gustavo Seabra
• [Rdkit-discuss] Senior Data Scientist - Hit Discovery at AstraZeneca (Cambridge, UK) Sergio Martinez Cuesta
  • [Rdkit-discuss] problem when reading in a .sdf file w/ hydrogens already present and removeHs=False Francois Berenger
  • Re: [Rdkit-discuss] problem when reading in a .sdf file w/ hydrogens already present and removeHs=False Wim Dehaen
• [Rdkit-discuss] about making the molecules image Yuzhi Xu
• [Rdkit-discuss] invalid core SMILES returned by RGroupDecompose Giovanni Tricarico
  • Re: [Rdkit-discuss] invalid core SMILES returned by RGroupDecompose Giovanni Tricarico
• [Rdkit-discuss] Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules Gianmarco Ghiandoni
• [Rdkit-discuss] Substructure matching misbehaving with bridged atoms? James Wallace
  • [Rdkit-discuss] UFF rdkit implementation: QEq partial charges are missing? Francois Berenger
  • Re: [Rdkit-discuss] [*External*] UFF rdkit implementation: QEq partial charges are missing? Guillaume GODIN via Rdkit-discuss
  • Re: [Rdkit-discuss] UFF rdkit implementation: QEq partial charges are missing? Geoffrey Hutchison
• [Rdkit-discuss] 2023 RDKit UGM registration open Greg Landrum
• [Rdkit-discuss] hash function used in the generation of morgan fingerprint Wendong Wang
• [Rdkit-discuss] MolToMolBlock problem Ling Chan
  • Re: [Rdkit-discuss] MolToMolBlock problem Greg Landrum
  • Re: [Rdkit-discuss] MolToMolBlock problem Ling Chan
  • Re: [Rdkit-discuss] MolToMolBlock problem Ling Chan
  • Re: [Rdkit-discuss] MolToMolBlock problem Wim Dehaen
• [Rdkit-discuss] Inconsistent GETAWAY descriptors J Sousa
  • Re: [Rdkit-discuss] Inconsistent GETAWAY descriptors Greg Landrum
  • Re: [Rdkit-discuss] Inconsistent GETAWAY descriptors J Sousa
• [Rdkit-discuss] "mol = Chem.MolFromMolFile(filename)" don't reach the except in a try-block Rüdiger Lang
  • Re: [Rdkit-discuss] [Sender Not Verified] "mol = Chem.MolFromMolFile(filename)" don't reach the except in a try-block Kangway Chuang (CHUANGK4) via Rdkit-discuss
• [Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard? Thomas
  • Re: [Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard? Greg Landrum
  • Re: [Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard? Dan Nealschneider
  • Re: [Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard? Thomas
• [Rdkit-discuss] V2000/V3000 format inconsistency in RDKit Gianmarco Ghiandoni
  • [Rdkit-discuss] MMFF94 scoring of a protein-ligand complex Francois Berenger
  • Re: [Rdkit-discuss] MMFF94 scoring of a protein-ligand complex Paolo Tosco
• [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Gianmarco Ghiandoni
  • Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Gianmarco Ghiandoni
  • Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Hao
  • Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Ling Chan
  • Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Kangway Chuang (CHUANGK4) via Rdkit-discuss
  • Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Giovanni Tricarico
  • Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Gianmarco Ghiandoni
• [Rdkit-discuss] Changes in morgan fingerprint code? Eric Jonas
  • Re: [Rdkit-discuss] Changes in morgan fingerprint code? Greg Landrum
  • Re: [Rdkit-discuss] Changes in morgan fingerprint code? Rocco Moretti
  • Re: [Rdkit-discuss] Changes in morgan fingerprint code? Ling Chan
  • Re: [Rdkit-discuss] Changes in morgan fingerprint code? Francois Berenger
• [Rdkit-discuss] Question about tautomer hash Susan Leung
  • Re: [Rdkit-discuss] Question about tautomer hash Greg Landrum
  • Re: [Rdkit-discuss] Question about tautomer hash Susan Leung
  • Re: [Rdkit-discuss] Question about tautomer hash Susan Leung
• [Rdkit-discuss] drawing aromatic rings Игорь Владимирович Филиппов
• [Rdkit-discuss] Fingerprint visualization drawings Ling Chan
  • Re: [Rdkit-discuss] Fingerprint visualization drawings Greg Landrum
• [Rdkit-discuss] Error: free(): double free detected in tcache 2 (going from pickles to mol) Jarod Younker
  • Re: [Rdkit-discuss] Error: free(): double free detected in tcache 2 (going from pickles to mol) Jason Biggs
• [Rdkit-discuss] SDMolSupplier chirality Ling Chan
• [Rdkit-discuss] Adding hydrogen to conformations works srangely. Khoroshyy Petro
  • Re: [Rdkit-discuss] Adding hydrogen to conformations works srangely. Omar H94
  • Re: [Rdkit-discuss] Adding hydrogen to conformations works srangely. Wim Dehaen
  • Re: [Rdkit-discuss] Adding hydrogen to conformations works srangely. Greg Landrum
  • Re: [Rdkit-discuss] Adding hydrogen to conformations works srangely. Khoroshyy Petro
• [Rdkit-discuss] new RDKit FAQ Greg Landrum
  • Re: [Rdkit-discuss] new RDKit FAQ Francois Berenger
  • Re: [Rdkit-discuss] new RDKit FAQ Téletchéa Stéphane
  • Re: [Rdkit-discuss] new RDKit FAQ Geoffrey Hutchison
  • Re: [Rdkit-discuss] new RDKit FAQ S Joshua Swamidass
• [Rdkit-discuss] CIPLabeler ranks Juuso Lehtivarjo
  • Re: [Rdkit-discuss] CIPLabeler ranks Greg Landrum
  • Re: [Rdkit-discuss] CIPLabeler ranks Juuso Lehtivarjo
  • Re: [Rdkit-discuss] CIPLabeler ranks Greg Landrum
• [Rdkit-discuss] Get original SMILES from molecule Thomas
  • Re: [Rdkit-discuss] Get original SMILES from molecule Paul Emsley
• [Rdkit-discuss] cairo/png problem Thiessen, Paul (NIH/NLM/NCBI) [E] via Rdkit-discuss
  • Re: [Rdkit-discuss] cairo/png problem Paul Emsley
  • Re: [Rdkit-discuss] [EXTERNAL] Re: cairo/png problem Thiessen, Paul (NIH/NLM/NCBI) [E] via Rdkit-discuss
• [Rdkit-discuss] use cases for weighted sampling of a compound library Christopher Mayer-Bacon
  • Re: [Rdkit-discuss] use cases for weighted sampling of a compound library S Joshua Swamidass
  • Re: [Rdkit-discuss] use cases for weighted sampling of a compound library Rocco Moretti
  • Re: [Rdkit-discuss] use cases for weighted sampling of a compound library Francois Berenger
  • Re: [Rdkit-discuss] use cases for weighted sampling of a compound library Stephen Pickett via Rdkit-discuss
• [Rdkit-discuss] Constrained conformer generation Leon Sun
• [Rdkit-discuss] 6th Advanced in silico Drug Design workshop in Olomouc Pavel Polishchuk
• [Rdkit-discuss] Constrained Conformer Generation Question Robert Tristan Mercogliano
• [Rdkit-discuss] Question Regarding General SMARTS Query to Describe Reaction Sites for Reactants and Products Kumar, Aditya
• [Rdkit-discuss] std::vector<boost::shared_ptr<RDKit::ROMol> > object (RxnSmarts) Jarod Younker
  • Re: [Rdkit-discuss] std::vector<boost::shared_ptr<RDKit::ROMol> > object (RxnSmarts) java.jones
  • Re: [Rdkit-discuss] std::vector<boost::shared_ptr<RDKit::ROMol> > object (RxnSmarts) Jarod Younker
  • Re: [Rdkit-discuss] std::vector<boost::shared_ptr<RDKit::ROMol> > object (RxnSmarts) Meyenburg, Christian
• [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Andreas Luttens
  • Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Wim Dehaen
  • Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Andreas Luttens
  • Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS S Joshua Swamidass
  • Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Wim Dehaen
  • Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Wim Dehaen
  • Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Greg Landrum
• [Rdkit-discuss] Cannot match reaction SMART with reactant Alfredo Quevedo
  • Re: [Rdkit-discuss] Cannot match reaction SMART with reactant Wim Dehaen
  • Re: [Rdkit-discuss] Cannot match reaction SMART with reactant Wim Dehaen
  • Re: [Rdkit-discuss] Cannot match reaction SMART with reactant Alfredo Quevedo
• [Rdkit-discuss] [bug] ResonanceMolSupplier not working as expected Eduardo Mayo
  • Re: [Rdkit-discuss] [bug] ResonanceMolSupplier not working as expected Wim Dehaen
  • Re: [Rdkit-discuss] [bug] ResonanceMolSupplier not working as expected Wim Dehaen
• [Rdkit-discuss] Accessing CXSMILES information in the rdchem.Mol object Lauren Reid
  • Re: [Rdkit-discuss] Accessing CXSMILES information in the rdchem.Mol object Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] Accessing CXSMILES information in the rdchem.Mol object Lauren Reid
• [Rdkit-discuss] Understanding and visualizing counts fingerprints using GetHashedMorganFingerprint Brianna Greenstein
  • Re: [Rdkit-discuss] Understanding and visualizing counts fingerprints using GetHashedMorganFingerprint Francois Berenger
  • Re: [Rdkit-discuss] Understanding and visualizing counts fingerprints using GetHashedMorganFingerprint Jan Halborg Jensen
• [Rdkit-discuss] Issue with PandaTools Export to Excel Stéphane Téletchéa
  • Re: [Rdkit-discuss] Issue with PandaTools Export to Excel Stéphane Téletchéa
• [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity David Cosgrove
  • Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity Greg Landrum
  • Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity David Cosgrove
  • Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity David Cosgrove
  • Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity Francois Berenger
  • Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity S Joshua Swamidass
  • Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity David Cosgrove
  • Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity David Cosgrove
• [Rdkit-discuss] Call for documentation writers Téletchéa Stéphane
• [Rdkit-discuss] Enumerate Torsion angles Rohit Modee
  • Re: [Rdkit-discuss] Enumerate Torsion angles Ivan Tubert-Brohman
• [Rdkit-discuss] Edit 3D molecule Rohit Modee
• [Rdkit-discuss] SMARTS definition for basic nitrogen Axel Pahl
  • Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Wim Dehaen
  • Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Axel Pahl
  • Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Jan Halborg Jensen
  • Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Axel Pahl
  • Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Jonas Bostrom via Rdkit-discuss
  • Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Axel Pahl
• [Rdkit-discuss] Generating a pdf file with a grid of molecules Alfredo Quevedo
  • Re: [Rdkit-discuss] Generating a pdf file with a grid of molecules Aishvarya Tandon
  • Re: [Rdkit-discuss] Generating a pdf file with a grid of molecules Alfredo Quevedo
• [Rdkit-discuss] Multiprocessing data loading Eduardo Mayo
• [Rdkit-discuss] Working with SDF from varying locales? Rocco Moretti
  • Re: [Rdkit-discuss] Working with SDF from varying locales? Paolo Tosco
  • Re: [Rdkit-discuss] Working with SDF from varying locales? Greg Landrum
  • Re: [Rdkit-discuss] Working with SDF from varying locales? Rocco Moretti
  • Re: [Rdkit-discuss] Working with SDF from varying locales? Greg Landrum
• [Rdkit-discuss] reactions with benzene rings Fernando Schimidt
  • Re: [Rdkit-discuss] reactions with benzene rings Ivan Tubert-Brohman
• [Rdkit-discuss] Cheminf job opportunity at Remix Therapeutics - Cambridge, US Sarah Sirin
  • Re: [Rdkit-discuss] Cheminf job opportunity at Remix Therapeutics - Cambridge, US Christopher Mayer-Bacon
• [Rdkit-discuss] Draw.MolToFile catch programm termination Rüdiger Lang
  • Re: [Rdkit-discuss] Draw.MolToFile catch programm termination David Cosgrove
  • Re: [Rdkit-discuss] Draw.MolToFile catch programm termination David Cosgrove
  • Re: [Rdkit-discuss] Draw.MolToFile catch programm termination Rüdiger Lang
  • Re: [Rdkit-discuss] Draw.MolToFile catch programm termination David Cosgrove
  • Re: [Rdkit-discuss] Draw.MolToFile catch programm termination David Cosgrove
  • Re: [Rdkit-discuss] Draw.MolToFile catch programm termination Rüdiger Lang
  • Re: [Rdkit-discuss] Draw.MolToFile catch programm termination David Cosgrove
• [Rdkit-discuss] problem matching SMART pattern Alfredo Quevedo
  • Re: [Rdkit-discuss] problem matching SMART pattern Scott Harrison
  • Re: [Rdkit-discuss] problem matching SMART pattern Alfredo Quevedo
• [Rdkit-discuss] PostDoc position in my group Czodrowski, Prof. Dr. Paul
• [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands Geoffrey Hutchison
  • Re: [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands David Cosgrove
  • Re: [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands Paolo Tosco
  • Re: [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands Geoffrey Hutchison
  • Re: [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands David Cosgrove
  • Re: [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands Geoffrey Hutchison
• [Rdkit-discuss] RDKit in Google Colab Eduardo Mayo
  • Re: [Rdkit-discuss] RDKit in Google Colab Greg Landrum
  • Re: [Rdkit-discuss] RDKit in Google Colab Jan Halborg Jensen
  • Re: [Rdkit-discuss] RDKit in Google Colab Jan Halborg Jensen
  • Re: [Rdkit-discuss] RDKit in Google Colab Patrick Walters
• [Rdkit-discuss] Suggestions on improving RDKIT Sun, Peike via Rdkit-discuss
  • Re: [Rdkit-discuss] Suggestions on improving RDKIT Greg Landrum
  • Re: [Rdkit-discuss] Suggestions on improving RDKIT Sun, Peike via Rdkit-discuss
• [Rdkit-discuss] substructure query with aromatic query bond Susan Leung
  • Re: [Rdkit-discuss] substructure query with aromatic query bond Paolo Tosco
  • Re: [Rdkit-discuss] substructure query with aromatic query bond Susan Leung
  • Re: [Rdkit-discuss] substructure query with aromatic query bond Paolo Tosco
• [Rdkit-discuss] How to draw peptides and let the backbone atoms appear in the most extended form? He, Amy
  • Re: [Rdkit-discuss] How to draw peptides and let the backbone atoms appear in the most extended form? Paolo Tosco
  • Re: [Rdkit-discuss] How to draw peptides and let the backbone atoms appear in the most extended form? He, Amy
• Re: [Rdkit-discuss] About the original order algorithm of GetMorganFingerprintAsBitVect function Yuzhi Xu
  • Re: [Rdkit-discuss] About the original order algorithm of GetMorganFingerprintAsBitVect function Nils Weskamp
• [Rdkit-discuss] HasSubstructureMatch using query atom list with hydrogen Susan Leung
  • Re: [Rdkit-discuss] HasSubstructureMatch using query atom list with hydrogen Paolo Tosco
  • Re: [Rdkit-discuss] HasSubstructureMatch using query atom list with hydrogen Susan Leung
  • Re: [Rdkit-discuss] HasSubstructureMatch using query atom list with hydrogen Susan Leung
  • Re: [Rdkit-discuss] HasSubstructureMatch using query atom list with hydrogen Paolo Tosco
• [Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge? Susan Leung
  • Re: [Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge? Greg Landrum
  • Re: [Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge? Susan Leung
  • Re: [Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge? Greg Landrum
• [Rdkit-discuss] Atom indexing with AssignBondOrdersFromTemplate He, Amy

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