rdkit-discuss

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2023/05/04 Re: [Rdkit-discuss] Molfile from smiles Santiago Fraga
2023/05/03 Re: [Rdkit-discuss] Problems reading XYZ file Gustavo Seabra
2023/05/02 Re: [Rdkit-discuss] Molfile from smiles Wim Dehaen
2023/05/02 Re: [Rdkit-discuss] Molfile from smiles Santiago Fraga
2023/05/01 Re: [Rdkit-discuss] Molfile from smiles Ling Chan
2023/05/01 Re: [Rdkit-discuss] Unwanted explicit Hs Thomas
2023/04/29 Re: [Rdkit-discuss] Unwanted explicit Hs Wim Dehaen
2023/04/29 [Rdkit-discuss] Unwanted explicit Hs Thomas
2023/04/28 Re: [Rdkit-discuss] SCSR Greg Landrum
2023/04/28 [Rdkit-discuss] SCSR Susan Leung
2023/04/26 [Rdkit-discuss] Listing all UFF torsion parameters present in a molecule (V_jk, n_jk, phi0_jk) Francois Berenger
2023/04/25 [Rdkit-discuss] changing cxsmiles enhanced stereochemistry groups Lauren Reid
2023/04/21 [Rdkit-discuss] Molfile from smiles Santiago Fraga
2023/04/12 [Rdkit-discuss] I encountered some issues while using RDKit [QQ????] ???????? via Rdkit-discuss
2023/04/11 Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile Santiago Fraga
2023/04/11 Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile Paolo Tosco
2023/04/11 Re: [Rdkit-discuss] Problems reading XYZ file Jan Halborg Jensen
2023/04/11 Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile Santiago Fraga
2023/04/11 Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile Wim Dehaen
2023/04/10 Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile Wim Dehaen
2023/04/10 [Rdkit-discuss] Deuterium/Tritium labels in Molfile Santiago Fraga
2023/04/07 [Rdkit-discuss] Problems reading XYZ file Gustavo Seabra
2023/04/03 Re: [Rdkit-discuss] problem when reading in a .sdf file w/ hydrogens already present and removeHs=False Wim Dehaen
2023/04/03 [Rdkit-discuss] problem when reading in a .sdf file w/ hydrogens already present and removeHs=False Francois Berenger
2023/04/03 [Rdkit-discuss] Senior Data Scientist - Hit Discovery at AstraZeneca (Cambridge, UK) Sergio Martinez Cuesta
2023/03/26 [Rdkit-discuss] about making the molecules image Yuzhi Xu
2023/03/23 Re: [Rdkit-discuss] invalid core SMILES returned by RGroupDecompose Giovanni Tricarico
2023/03/22 [Rdkit-discuss] invalid core SMILES returned by RGroupDecompose Giovanni Tricarico
2023/03/21 [Rdkit-discuss] Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules Gianmarco Ghiandoni
2023/03/16 Re: [Rdkit-discuss] UFF rdkit implementation: QEq partial charges are missing? Geoffrey Hutchison
2023/03/16 Re: [Rdkit-discuss] [*External*] UFF rdkit implementation: QEq partial charges are missing? Guillaume GODIN via Rdkit-discuss
2023/03/16 [Rdkit-discuss] UFF rdkit implementation: QEq partial charges are missing? Francois Berenger
2023/03/15 [Rdkit-discuss] Substructure matching misbehaving with bridged atoms? James Wallace
2023/03/01 [Rdkit-discuss] 2023 RDKit UGM registration open Greg Landrum
2023/03/01 [Rdkit-discuss] hash function used in the generation of morgan fingerprint Wendong Wang
2023/02/22 Re: [Rdkit-discuss] MolToMolBlock problem Ling Chan
2023/02/22 Re: [Rdkit-discuss] MolToMolBlock problem Wim Dehaen
2023/02/22 Re: [Rdkit-discuss] MolToMolBlock problem Ling Chan
2023/02/22 Re: [Rdkit-discuss] Inconsistent GETAWAY descriptors J Sousa
2023/02/22 Re: [Rdkit-discuss] MolToMolBlock problem Greg Landrum
2023/02/22 Re: [Rdkit-discuss] Inconsistent GETAWAY descriptors Greg Landrum
2023/02/20 [Rdkit-discuss] MolToMolBlock problem Ling Chan
2023/02/17 [Rdkit-discuss] Inconsistent GETAWAY descriptors J Sousa
2023/02/13 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
2023/02/13 [Rdkit-discuss] "mol = Chem.MolFromMolFile(filename)" don't reach the except in a try-block Rüdiger Lang
2023/01/31 Re: [Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard? Thomas
2023/01/30 Re: [Rdkit-discuss] MMFF94 scoring of a protein-ligand complex Paolo Tosco
2023/01/30 Re: [Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard? Dan Nealschneider
2023/01/30 Re: [Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard? Greg Landrum
2023/01/30 [Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard? Thomas
2023/01/29 [Rdkit-discuss] MMFF94 scoring of a protein-ligand complex Francois Berenger
2023/01/27 [Rdkit-discuss] V2000/V3000 format inconsistency in RDKit Gianmarco Ghiandoni
2023/01/20 Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Gianmarco Ghiandoni
2023/01/19 Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Giovanni Tricarico
2023/01/19 Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Kangway Chuang (CHUANGK4) via Rdkit-discuss
2023/01/19 Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Ling Chan
2023/01/19 Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Hao
2023/01/19 Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Gianmarco Ghiandoni
2023/01/17 [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment Gianmarco Ghiandoni
2023/01/16 Re: [Rdkit-discuss] Changes in morgan fingerprint code? Francois Berenger
2023/01/13 Re: [Rdkit-discuss] Changes in morgan fingerprint code? Ling Chan
2023/01/13 Re: [Rdkit-discuss] Changes in morgan fingerprint code? Rocco Moretti
2023/01/12 Re: [Rdkit-discuss] Changes in morgan fingerprint code? Greg Landrum
2023/01/12 [Rdkit-discuss] Changes in morgan fingerprint code? Eric Jonas
2023/01/12 Re: [Rdkit-discuss] Question about tautomer hash Susan Leung
2023/01/12 Re: [Rdkit-discuss] Question about tautomer hash Susan Leung
2023/01/11 Re: [Rdkit-discuss] Question about tautomer hash Greg Landrum
2023/01/11 [Rdkit-discuss] Question about tautomer hash Susan Leung
2023/01/07 [Rdkit-discuss] drawing aromatic rings Игорь Владимирович Филиппов
2022/12/31 Re: [Rdkit-discuss] Fingerprint visualization drawings Greg Landrum
2022/12/29 [Rdkit-discuss] Fingerprint visualization drawings Ling Chan
2022/12/29 Re: [Rdkit-discuss] Error: free(): double free detected in tcache 2 (going from pickles to mol) Jason Biggs
2022/12/29 [Rdkit-discuss] Error: free(): double free detected in tcache 2 (going from pickles to mol) Jarod Younker
2022/12/29 Re: [Rdkit-discuss] new RDKit FAQ S Joshua Swamidass
2022/12/21 [Rdkit-discuss] SDMolSupplier chirality Ling Chan
2022/12/20 Re: [Rdkit-discuss] Adding hydrogen to conformations works srangely. Khoroshyy Petro
2022/12/20 Re: [Rdkit-discuss] Adding hydrogen to conformations works srangely. Greg Landrum
2022/12/20 Re: [Rdkit-discuss] new RDKit FAQ Geoffrey Hutchison
2022/12/20 Re: [Rdkit-discuss] new RDKit FAQ Téletchéa Stéphane
2022/12/20 Re: [Rdkit-discuss] Adding hydrogen to conformations works srangely. Wim Dehaen
2022/12/20 Re: [Rdkit-discuss] Adding hydrogen to conformations works srangely. Omar H94
2022/12/20 [Rdkit-discuss] Adding hydrogen to conformations works srangely. Khoroshyy Petro
2022/12/19 Re: [Rdkit-discuss] CIPLabeler ranks Greg Landrum
2022/12/19 Re: [Rdkit-discuss] CIPLabeler ranks Juuso Lehtivarjo
2022/12/18 Re: [Rdkit-discuss] new RDKit FAQ Francois Berenger
2022/12/17 [Rdkit-discuss] new RDKit FAQ Greg Landrum
2022/12/16 Re: [Rdkit-discuss] CIPLabeler ranks Greg Landrum
2022/12/15 [Rdkit-discuss] CIPLabeler ranks Juuso Lehtivarjo
2022/12/14 Re: [Rdkit-discuss] Get original SMILES from molecule Paul Emsley
2022/12/14 [Rdkit-discuss] Get original SMILES from molecule Thomas
2022/12/14 Re: [Rdkit-discuss] [EXTERNAL] Re: cairo/png problem Thiessen, Paul (NIH/NLM/NCBI) [E] via Rdkit-discuss
2022/12/14 Re: [Rdkit-discuss] cairo/png problem Paul Emsley
2022/12/13 [Rdkit-discuss] cairo/png problem Thiessen, Paul (NIH/NLM/NCBI) [E] via Rdkit-discuss
2022/12/12 Re: [Rdkit-discuss] use cases for weighted sampling of a compound library Francois Berenger
2022/12/12 Re: [Rdkit-discuss] use cases for weighted sampling of a compound library Stephen Pickett via Rdkit-discuss
2022/12/11 Re: [Rdkit-discuss] use cases for weighted sampling of a compound library Rocco Moretti
2022/12/11 Re: [Rdkit-discuss] use cases for weighted sampling of a compound library S Joshua Swamidass
2022/12/11 [Rdkit-discuss] use cases for weighted sampling of a compound library Christopher Mayer-Bacon
2022/12/09 [Rdkit-discuss] Constrained conformer generation Leon Sun
2022/12/09 [Rdkit-discuss] 6th Advanced in silico Drug Design workshop in Olomouc Pavel Polishchuk
2022/12/06 [Rdkit-discuss] Constrained Conformer Generation Question Robert Tristan Mercogliano
2022/12/06 [Rdkit-discuss] Question Regarding General SMARTS Query to Describe Reaction Sites for Reactants and Products Kumar, Aditya
2022/12/06 Re: [Rdkit-discuss] std::vector<boost::shared_ptr<RDKit::ROMol> > object (RxnSmarts) Meyenburg, Christian
2022/12/06 Re: [Rdkit-discuss] std::vector<boost::shared_ptr<RDKit::ROMol> > object (RxnSmarts) Jarod Younker
2022/12/05 Re: [Rdkit-discuss] std::vector<boost::shared_ptr<RDKit::ROMol> > object (RxnSmarts) java.jones
2022/12/05 [Rdkit-discuss] std::vector<boost::shared_ptr<RDKit::ROMol> > object (RxnSmarts) Jarod Younker
2022/12/03 Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Wim Dehaen
2022/12/02 [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Andreas Luttens
2022/11/23 Re: [Rdkit-discuss] Cannot match reaction SMART with reactant Alfredo Quevedo
2022/11/23 Re: [Rdkit-discuss] Cannot match reaction SMART with reactant Wim Dehaen
2022/11/23 Re: [Rdkit-discuss] Cannot match reaction SMART with reactant Wim Dehaen
2022/11/23 [Rdkit-discuss] Cannot match reaction SMART with reactant Alfredo Quevedo
2022/11/21 [Rdkit-discuss] hierarchical clustering with rdkit.ML.Cluster.Murtagh - how to cut at a specified distance? Giovanni Tricarico
2022/11/14 Re: [Rdkit-discuss] [bug] ResonanceMolSupplier not working as expected Wim Dehaen
2022/11/14 Re: [Rdkit-discuss] [bug] ResonanceMolSupplier not working as expected Wim Dehaen
2022/11/13 Re: [Rdkit-discuss] Understanding and visualizing counts fingerprints using GetHashedMorganFingerprint Jan Halborg Jensen
2022/11/12 [Rdkit-discuss] [bug] ResonanceMolSupplier not working as expected Eduardo Mayo
2022/11/09 Re: [Rdkit-discuss] Accessing CXSMILES information in the rdchem.Mol object Lauren Reid
2022/11/08 Re: [Rdkit-discuss] Accessing CXSMILES information in the rdchem.Mol object Ivan Tubert-Brohman
2022/11/08 [Rdkit-discuss] Accessing CXSMILES information in the rdchem.Mol object Lauren Reid
2022/11/06 Re: [Rdkit-discuss] Understanding and visualizing counts fingerprints using GetHashedMorganFingerprint Francois Berenger
2022/11/02 [Rdkit-discuss] Understanding and visualizing counts fingerprints using GetHashedMorganFingerprint Brianna Greenstein
2022/10/26 Re: [Rdkit-discuss] Issue with PandaTools Export to Excel Stéphane Téletchéa
2022/10/26 [Rdkit-discuss] Issue with PandaTools Export to Excel Stéphane Téletchéa
2022/10/26 Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity David Cosgrove
2022/10/26 Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity David Cosgrove
2022/10/25 Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity S Joshua Swamidass
2022/10/25 Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity Francois Berenger
2022/10/24 Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity David Cosgrove
2022/10/22 Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity David Cosgrove
2022/10/22 Re: [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity Greg Landrum
2022/10/22 [Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity David Cosgrove
2022/10/19 Re: [Rdkit-discuss] Enumerate Torsion angles Ivan Tubert-Brohman
2022/10/19 [Rdkit-discuss] Call for documentation writers Téletchéa Stéphane
2022/10/19 [Rdkit-discuss] Enumerate Torsion angles Rohit Modee
2022/10/18 [Rdkit-discuss] Edit 3D molecule Rohit Modee
2022/10/06 Re: [Rdkit-discuss] Generating a pdf file with a grid of molecules Alfredo Quevedo
2022/10/06 Re: [Rdkit-discuss] Generating a pdf file with a grid of molecules Aishvarya Tandon
2022/10/06 Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Axel Pahl
2022/10/06 Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Jonas Bostrom via Rdkit-discuss
2022/10/06 Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Axel Pahl
2022/10/06 Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Jan Halborg Jensen
2022/10/06 Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Wim Dehaen
2022/10/06 Re: [Rdkit-discuss] SMARTS definition for basic nitrogen Axel Pahl
2022/10/06 [Rdkit-discuss] SMARTS definition for basic nitrogen Axel Pahl
2022/10/05 [Rdkit-discuss] Generating a pdf file with a grid of molecules Alfredo Quevedo
2022/10/03 [Rdkit-discuss] Multiprocessing data loading Eduardo Mayo
2022/09/30 Re: [Rdkit-discuss] Working with SDF from varying locales? Greg Landrum
2022/09/30 Re: [Rdkit-discuss] Working with SDF from varying locales? Rocco Moretti
2022/09/30 Re: [Rdkit-discuss] Working with SDF from varying locales? Greg Landrum
2022/09/30 Re: [Rdkit-discuss] Working with SDF from varying locales? Paolo Tosco
2022/09/29 [Rdkit-discuss] Working with SDF from varying locales? Rocco Moretti
2022/09/23 Re: [Rdkit-discuss] reactions with benzene rings Ivan Tubert-Brohman
2022/09/23 [Rdkit-discuss] reactions with benzene rings Fernando Schimidt
2022/09/21 Re: [Rdkit-discuss] Cheminf job opportunity at Remix Therapeutics - Cambridge, US Christopher Mayer-Bacon
2022/09/21 [Rdkit-discuss] Cheminf job opportunity at Remix Therapeutics - Cambridge, US Sarah Sirin
2022/09/05 Re: [Rdkit-discuss] Draw.MolToFile catch programm termination David Cosgrove
2022/09/05 Re: [Rdkit-discuss] Draw.MolToFile catch programm termination Rüdiger Lang
2022/09/05 Re: [Rdkit-discuss] Draw.MolToFile catch programm termination David Cosgrove
2022/09/05 Re: [Rdkit-discuss] Draw.MolToFile catch programm termination David Cosgrove
2022/09/05 Re: [Rdkit-discuss] Draw.MolToFile catch programm termination Rüdiger Lang
2022/09/03 Re: [Rdkit-discuss] Draw.MolToFile catch programm termination David Cosgrove
2022/09/02 Re: [Rdkit-discuss] Draw.MolToFile catch programm termination David Cosgrove
2022/09/02 [Rdkit-discuss] Draw.MolToFile catch programm termination Rüdiger Lang
2022/08/29 Re: [Rdkit-discuss] problem matching SMART pattern Alfredo Quevedo
2022/08/28 Re: [Rdkit-discuss] problem matching SMART pattern Scott Harrison
2022/08/28 [Rdkit-discuss] problem matching SMART pattern Alfredo Quevedo
2022/08/14 Re: [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands Geoffrey Hutchison
2022/08/14 Re: [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands David Cosgrove
2022/08/13 Re: [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands Geoffrey Hutchison
2022/08/11 [Rdkit-discuss] PostDoc position in my group Czodrowski, Prof. Dr. Paul
2022/08/11 Re: [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands Paolo Tosco
2022/08/11 Re: [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands David Cosgrove
2022/08/10 [Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands Geoffrey Hutchison
2022/08/03 Re: [Rdkit-discuss] RDKit in Google Colab Patrick Walters
2022/08/03 Re: [Rdkit-discuss] RDKit in Google Colab Jan Halborg Jensen
2022/08/03 Re: [Rdkit-discuss] RDKit in Google Colab Jan Halborg Jensen
2022/08/03 Re: [Rdkit-discuss] RDKit in Google Colab Greg Landrum
2022/08/03 [Rdkit-discuss] RDKit in Google Colab Eduardo Mayo
2022/07/27 Re: [Rdkit-discuss] Suggestions on improving RDKIT Sun, Peike via Rdkit-discuss
2022/07/27 Re: [Rdkit-discuss] substructure query with aromatic query bond Paolo Tosco
2022/07/27 Re: [Rdkit-discuss] substructure query with aromatic query bond Susan Leung
2022/07/26 Re: [Rdkit-discuss] Suggestions on improving RDKIT Greg Landrum
2022/07/26 [Rdkit-discuss] Suggestions on improving RDKIT Sun, Peike via Rdkit-discuss
2022/07/26 Re: [Rdkit-discuss] substructure query with aromatic query bond Paolo Tosco
2022/07/26 Re: [Rdkit-discuss] How to draw peptides and let the backbone atoms appear in the most extended form? He, Amy
2022/07/26 Re: [Rdkit-discuss] How to draw peptides and let the backbone atoms appear in the most extended form? Paolo Tosco
2022/07/26 [Rdkit-discuss] substructure query with aromatic query bond Susan Leung
2022/07/26 [Rdkit-discuss] How to draw peptides and let the backbone atoms appear in the most extended form? He, Amy
2022/07/25 Re: [Rdkit-discuss] About the original order algorithm of GetMorganFingerprintAsBitVect function Nils Weskamp
2022/07/25 Re: [Rdkit-discuss] About the original order algorithm of GetMorganFingerprintAsBitVect function Yuzhi Xu
2022/07/22 Re: [Rdkit-discuss] HasSubstructureMatch using query atom list with hydrogen Paolo Tosco
2022/07/22 Re: [Rdkit-discuss] HasSubstructureMatch using query atom list with hydrogen Susan Leung
2022/07/22 Re: [Rdkit-discuss] HasSubstructureMatch using query atom list with hydrogen Susan Leung
2022/07/22 Re: [Rdkit-discuss] HasSubstructureMatch using query atom list with hydrogen Paolo Tosco
2022/07/22 [Rdkit-discuss] HasSubstructureMatch using query atom list with hydrogen Susan Leung
2022/07/20 Re: [Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge? Greg Landrum
2022/07/20 Re: [Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge? Susan Leung
2022/07/20 Re: [Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge? Greg Landrum
2022/07/20 [Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge? Susan Leung