rdkit-discuss

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2025/03/28 Re: [Rdkit-discuss] canonical fragment SMILES Pavel Polishchuk
2025/03/27 Re: [Rdkit-discuss] canonical fragment SMILES Wim Dehaen
2024/11/04 [Rdkit-discuss] talus - tools to make SMARTS-based fingerprint generators Andrew Dalke
2024/09/27 [Rdkit-discuss] Standardizer.standardize() == rdMolStandardize.??? mlists
2024/09/18 [Rdkit-discuss] Survey on data formats [responses welcome] ddooss
2024/09/12 Re: [Rdkit-discuss] Impose conformation of molecule substructure? Manish Sud
2024/09/12 Re: [Rdkit-discuss] Impose conformation of molecule substructure? Kurt Thorn
2024/09/12 Re: [Rdkit-discuss] Impose conformation of molecule substructure? Stephen Roughley via Rdkit-discuss
2024/09/12 [Rdkit-discuss] Impose conformation of molecule substructure? Kurt Thorn
2024/09/11 Re: [Rdkit-discuss] Question about source code to do energy minimization with UFF or MMFF94 force field Andrew Dalke
2024/09/11 [Rdkit-discuss] Question about source code to do energy minimization with UFF or MMFF94 force field Srdjan Pusara
2024/08/28 [Rdkit-discuss] Python RDkit job in the UK Joe Bradley via Rdkit-discuss
2024/08/27 Re: [Rdkit-discuss] Atom aromatic, but not in a ring Andrew Dalke
2024/08/27 Re: [Rdkit-discuss] Atom aromatic, but not in a ring Noel O'Boyle
2024/08/27 [Rdkit-discuss] Atom aromatic, but not in a ring Ingvar Lagerstedt
2024/08/22 [Rdkit-discuss] Python job at Scripps Research Diogo Martins
2024/08/05 [Rdkit-discuss] ANN: chemfp 4.2 Andrew Dalke
2024/07/30 Re: [Rdkit-discuss] Header files dropped from 2024.03.5 conda package of rdkit Ingvar Lagerstedt
2024/07/30 [Rdkit-discuss] Header files dropped from 2024.03.5 conda package of rdkit Ingvar Lagerstedt
2024/07/26 Re: [Rdkit-discuss] Chirality labels for fingerprints Greg Landrum
2024/07/25 [Rdkit-discuss] Chirality labels for fingerprints J Sousa
2024/07/02 Re: [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct() Ernst-Georg Schmid
2024/06/27 Re: [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct() Noel O'Boyle
2024/06/27 Re: [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct() Wim Dehaen
2024/06/27 [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct() pgchem pgchem
2024/06/24 [Rdkit-discuss] Chemical Biology Team Leader - EMBL-EBI (Cambrdige, UK) Eloy Félix
2024/05/14 Re: [Rdkit-discuss] Compiling RDkit 2023 gives MD5 issues James Wallace
2024/05/14 Re: [Rdkit-discuss] Compiling RDkit 2023 gives MD5 issues Greg Landrum
2024/05/14 [Rdkit-discuss] Compiling RDkit 2023 gives MD5 issues James Wallace
2024/05/13 Re: [Rdkit-discuss] sampling of ring conformation for docking He, Amy via Rdkit-discuss
2024/05/13 [Rdkit-discuss] sampling of ring conformation for docking Pavel Polishchuk
2024/05/02 Re: [Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study Ariadna Llop Peiró
2024/04/30 Re: [Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study Andrew Dalke
2024/04/23 Re: [Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study Greg Landrum
2024/04/23 [Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study Ariadna Llop Peiró
2024/03/27 [Rdkit-discuss] specifying cis/trans in reactions‏ מיכל רוט
2024/03/20 Re: [Rdkit-discuss] Strange behaviour for GetSubstructMatches with dative bonds Greg Landrum
2024/03/20 [Rdkit-discuss] Strange behaviour for GetSubstructMatches with dative bonds Jan Halborg Jensen
2024/03/19 Re: [Rdkit-discuss] Bug in ResonanceMolSupplier? Paolo Tosco
2024/03/19 [Rdkit-discuss] Bug in ResonanceMolSupplier? Jan Halborg Jensen
2024/03/13 [Rdkit-discuss] MCS question 王昊
2024/03/12 [Rdkit-discuss] Registration for the 2024 RDKit UGM is now open Greg Landrum
2024/02/23 [Rdkit-discuss] Legend for reaction components Ádám Baróthi
2024/02/22 Re: [Rdkit-discuss] Pandas to Excel Chris Swain via Rdkit-discuss
2024/02/22 Re: [Rdkit-discuss] Pandas to Excel Taka Seri
2024/02/22 [Rdkit-discuss] Pandas to Excel Chris Swain via Rdkit-discuss
2024/02/18 [Rdkit-discuss] [MSc] [PhD] [Post-Doc] Computational Chemistry Research Group. Eduardo Mayo
2024/02/14 [Rdkit-discuss] Reaction SMILES to MRV or RXN format Santiago Fraga via Rdkit-discuss
2024/02/06 Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D Greg Landrum
2024/02/06 Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D He, Amy
2024/02/06 Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D Greg Landrum
2024/02/06 Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D Emre Apaydın
2024/02/05 Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers Lewis Martin
2024/02/05 Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers Diogo Martins
2024/02/05 Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers Lewis Martin
2024/02/05 Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers Wim Dehaen
2024/02/04 [Rdkit-discuss] One tautomer not included in list of enumerated tautomers Lewis Martin
2024/02/04 Re: [Rdkit-discuss] Redirect error messages to a file in Python? David Cosgrove
2024/02/01 Re: [Rdkit-discuss] Redirect error messages to a file in Python? Joel Duerksen
2024/02/01 [Rdkit-discuss] Redirect error messages to a file in Python? David Cosgrove
2024/01/31 Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question Tomkinson, Nicholas
2024/01/31 Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question Greg Landrum
2024/01/31 Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question Giovanni Tricarico
2024/01/31 Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question Tomkinson, Nicholas
2024/01/31 Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question Greg Landrum
2024/01/31 Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question Tomkinson, Nicholas
2024/01/30 [Rdkit-discuss] V2000 to V3000 enhanced stereo question Tomkinson, Nicholas
2024/01/10 Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D He, Amy
2024/01/10 [Rdkit-discuss] Ligand conversion problem from 2D to 3D Emre Apaydın
2024/01/10 [Rdkit-discuss] mmpdb 3.1 Andrew Dalke
2023/12/21 [Rdkit-discuss] Replace matched patterns with wildcards Marawan Hussien via Rdkit-discuss
2023/12/18 Re: [Rdkit-discuss] toxprint -- CSRML Greg Landrum
2023/12/18 [Rdkit-discuss] toxprint -- CSRML Marawan Hussien via Rdkit-discuss
2023/12/13 Re: [Rdkit-discuss] SDMolSupplier warning 2023.9.2 Mandar Kulkarni
2023/12/12 Re: [Rdkit-discuss] Request for Assistance: Understanding InChI to Mol Conversion Issue in RDKit Jan Holst Jensen
2023/12/12 Re: [Rdkit-discuss] SDMolSupplier warning 2023.9.2 Jan Holst Jensen
2023/12/12 Re: [Rdkit-discuss] SDMolSupplier warning 2023.9.2 Andrew Dalke
2023/12/12 [Rdkit-discuss] SDMolSupplier warning 2023.9.2 Mandar Kulkarni
2023/12/11 Re: [Rdkit-discuss] Request for Assistance: Understanding InChI to Mol Conversion Issue in RDKit S Joshua Swamidass
2023/12/09 [Rdkit-discuss] Save the Date! 2024 RDKit UGM Greg Landrum
2023/11/28 [Rdkit-discuss] Request for Assistance: Understanding InChI to Mol Conversion Issue in RDKit 李大舟
2023/11/19 Re: [Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur Ling Chan
2023/11/18 Re: [Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur Christian Meyenburg
2023/11/17 [Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur Ling Chan
2023/11/10 [Rdkit-discuss] [Open position] Cheminformatician at Sosei Heptares, Cambridge, UK Noel O'Boyle
2023/11/05 Re: [Rdkit-discuss] Aromatic atoms Chris Swain via Rdkit-discuss
2023/11/05 Re: [Rdkit-discuss] Aromatic atoms Wim Dehaen
2023/11/05 [Rdkit-discuss] Aromatic atoms Chris Swain via Rdkit-discuss
2023/10/27 Re: [Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate He, Amy
2023/10/27 Re: [Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate Rocco Moretti
2023/10/27 [Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate He, Amy
2023/10/26 [Rdkit-discuss] How to Set AtomPDBResidueInfo to None? Wang Shuzhe
2023/10/24 Re: [Rdkit-discuss] mol to smiles code Greg Landrum
2023/10/24 [Rdkit-discuss] mol to smiles code Eduardo Mayo
2023/10/20 [Rdkit-discuss] C++ MolToSmiles() not returning string Jarod Younker
2023/10/09 Re: [Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python Jeremy Monat
2023/10/07 Re: [Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python Diogo Martins
2023/10/07 Re: [Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python Fiorella Ruggiu
2023/10/07 [Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python Jeremy Monat
2023/09/29 Re: [Rdkit-discuss] mol properties in SDWriter Ling Chan
2023/09/29 Re: [Rdkit-discuss] mol properties in SDWriter Dan Nealschneider
2023/09/29 Re: [Rdkit-discuss] mol properties in SDWriter Andrew Dalke
2023/09/28 Re: [Rdkit-discuss] mol properties in SDWriter Ling Chan
2023/09/25 Re: [Rdkit-discuss] mol properties in SDWriter Wim Dehaen
2023/09/25 [Rdkit-discuss] mol properties in SDWriter Ling Chan
2023/09/21 [Rdkit-discuss] Origins of "bad" SMILES stereochemistry in bridged bicyclic systems? Steven Brown
2023/09/07 Re: [Rdkit-discuss] RegistrationHash in C++/Java Gianmarco Ghiandoni
2023/09/07 Re: [Rdkit-discuss] RegistrationHash in C++/Java Greg Landrum
2023/09/07 [Rdkit-discuss] RegistrationHash in C++/Java Gianmarco Ghiandoni
2023/09/01 [Rdkit-discuss] Custom fingerprinting using the RDKit Cartridge Ken
2023/09/01 Re: [Rdkit-discuss] Custom fingerprinting using the RDKit Cartridge Ken
2023/08/31 [Rdkit-discuss] Problem generating reduced graphs Rafael L via Rdkit-discuss
2023/08/31 Re: [Rdkit-discuss] Problem generating reduced graphs Rafael L via Rdkit-discuss
2023/08/25 Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Greg Landrum
2023/08/25 Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Wim Dehaen
2023/08/25 Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Wim Dehaen
2023/08/25 Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS S Joshua Swamidass
2023/08/25 Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS Andreas Luttens
2023/08/24 Re: [Rdkit-discuss] Two functional groups in a single SMARTS pattern Andreas Luttens
2023/08/24 Re: [Rdkit-discuss] Two functional groups in a single SMARTS pattern Wim Dehaen
2023/08/24 [Rdkit-discuss] Two functional groups in a single SMARTS pattern Andreas Luttens
2023/08/21 Re: [Rdkit-discuss] rdDeprotect & DeprotectData James Davidson
2023/08/21 Re: [Rdkit-discuss] rdDeprotect & DeprotectData Katrina Lexa
2023/08/21 Re: [Rdkit-discuss] rdDeprotect & DeprotectData James Davidson
2023/08/20 [Rdkit-discuss] rdDeprotect & DeprotectData Katrina Lexa
2023/08/20 Re: [Rdkit-discuss] Varying ring size substructure match. David Cosgrove
2023/08/20 Re: [Rdkit-discuss] Varying ring size substructure match. Wim Dehaen
2023/08/20 [Rdkit-discuss] Varying ring size substructure match. Eduardo Mayo
2023/08/06 Re: [Rdkit-discuss] Multiple products with runReactants in C++ Wim Dehaen
2023/08/06 [Rdkit-discuss] Multiple products with runReactants in C++ Andreas Luttens
2023/07/27 Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction Jean-Marc Nuzillard
2023/07/27 Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction Paolo Tosco
2023/07/27 Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction Jean-Marc Nuzillard
2023/07/27 Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction Paolo Tosco
2023/07/26 Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction Jean-Marc Nuzillard
2023/07/26 Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction David Cosgrove
2023/07/26 [Rdkit-discuss] Chirality wedge disappears in PNG depiction Jean-Marc Nuzillard
2023/07/25 Re: [Rdkit-discuss] Error reading SDF dataset from BindingDB Ling Chan
2023/07/25 [Rdkit-discuss] Error reading SDF dataset from BindingDB Rafael L via Rdkit-discuss
2023/07/03 Re: [Rdkit-discuss] Memory leak: new operator in RxnSmartsToChemicalReaction Jarod Younker
2023/07/03 Re: [Rdkit-discuss] Memory leak: new operator in RxnSmartsToChemicalReaction Jarod Younker
2023/07/03 [Rdkit-discuss] Memory leak: new operator in RxnSmartsToChemicalReaction Jarod Younker
2023/06/30 Re: [Rdkit-discuss] Question of substructure "neighborhood" Wim Dehaen
2023/06/30 [Rdkit-discuss] Question of substructure "neighborhood" Storer, Joey (J) via Rdkit-discuss
2023/06/23 [Rdkit-discuss] RxnSmartsToChemicalReaction Jarod Younker
2023/06/22 Re: [Rdkit-discuss] reaction involving aromatic atoms מיכל רוט
2023/06/21 Re: [Rdkit-discuss] reaction involving aromatic atoms Ivan Tubert-Brohman
2023/06/21 [Rdkit-discuss] reaction involving aromatic atoms מיכל רוט
2023/06/20 [Rdkit-discuss] Pharmacophore matching Hilleke Mattis
2023/06/19 Re: [Rdkit-discuss] atom indexing Ling Chan
2023/06/19 Re: [Rdkit-discuss] atom indexing Greg Landrum
2023/06/18 [Rdkit-discuss] atom indexing Ling Chan
2023/06/15 Re: [Rdkit-discuss] question on complexity of cannonization Andrew Dalke
2023/06/15 Re: [Rdkit-discuss] question on complexity of cannonization S Joshua Swamidass
2023/06/15 Re: [Rdkit-discuss] question on complexity of cannonization Francois Berenger
2023/06/15 Re: [Rdkit-discuss] question on complexity of cannonization Andrew Dalke
2023/06/15 Re: [Rdkit-discuss] question on complexity of cannonization Peter S. Shenkin
2023/06/15 Re: [Rdkit-discuss] question on complexity of cannonization S Joshua Swamidass
2023/06/15 Re: [Rdkit-discuss] question on complexity of cannonization S Joshua Swamidass
2023/06/15 Re: [Rdkit-discuss] question on complexity of cannonization Andrew Dalke
2023/06/15 [Rdkit-discuss] question on complexity of cannonization S Joshua Swamidass
2023/06/14 Re: [Rdkit-discuss] Question on substructure search Storer, Joey (J) via Rdkit-discuss
2023/06/14 Re: [Rdkit-discuss] Question on substructure search Patrick Walters
2023/06/13 Re: [Rdkit-discuss] Question on substructure search Patrick Walters
2023/06/13 [Rdkit-discuss] Question on substructure search Storer, Joey (J) via Rdkit-discuss
2023/06/08 Re: [Rdkit-discuss] H atoms at ring junction Jean-Marc Nuzillard
2023/06/08 Re: [Rdkit-discuss] H atoms at ring junction Paolo Tosco
2023/06/08 Re: [Rdkit-discuss] H atoms at ring junction Jean-Marc Nuzillard
2023/06/07 Re: [Rdkit-discuss] H atoms at ring junction Jeremy Monat
2023/06/07 [Rdkit-discuss] ConstruQt - Library-scale Quantum Mechanics SaaS Peter Jarowski
2023/06/05 Re: [Rdkit-discuss] H atoms at ring junction Jean-Marc Nuzillard
2023/06/01 [Rdkit-discuss] H atoms at ring junction Paolo Tosco
2023/06/01 [Rdkit-discuss] H atoms at ring junction Jean-Marc Nuzillard
2023/05/30 Re: [Rdkit-discuss] REACTIVE SMARTS yields product with explicit valence greater than 5 for carbon Wim Dehaen
2023/05/30 [Rdkit-discuss] REACTIVE SMARTS yields product with explicit valence greater than 5 for carbon Jarod Younker
2023/05/24 [Rdkit-discuss] Stereochemistry Santiago Fraga
2023/05/18 Re: [Rdkit-discuss] Virtual hydrogens for metals (smiles and smarts) Francois Berenger
2023/05/18 Re: [Rdkit-discuss] Virtual hydrogens for metals (smiles and smarts) Wim Dehaen
2023/05/18 [Rdkit-discuss] Virtual hydrogens for metals (smiles and smarts) Jarod Younker
2023/05/18 Re: [Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule? Geoffrey Hutchison
2023/05/18 Re: [Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule? Paolo Tosco
2023/05/18 [Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule? Francois Berenger
2023/05/17 [Rdkit-discuss] ANN: chemfp 4.1 Andrew Dalke
2023/05/17 Re: [Rdkit-discuss] Can a bond index be associated with order in explicit SMILES? Andrew Dalke
2023/05/16 [Rdkit-discuss] Can a bond index be associated with order in explicit SMILES? Vincent Scalfani
2023/05/15 Re: [Rdkit-discuss] C++ Molecular Weight Ivan Tubert-Brohman
2023/05/15 [Rdkit-discuss] C++ Molecular Weight Jarod Younker
2023/05/14 [Rdkit-discuss] Aromatic Rings עמית הדר
2023/05/12 Re: [Rdkit-discuss] UFF and MMFF94 strongly disagree on the internal energy of one conformer Geoffrey Hutchison
2023/05/11 [Rdkit-discuss] UFF and MMFF94 strongly disagree on the internal energy of one conformer Francois Berenger
2023/05/11 Re: [Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work? pgchem pgchem
2023/05/11 Re: [Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work? Joos Kiener
2023/05/11 Re: [Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work? Ernst-Georg Schmid
2023/05/10 [Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work? pgchem pgchem
2023/05/09 Re: [Rdkit-discuss] how to get indexes and atoms with H from smiles Francois Berenger
2023/05/09 Re: [Rdkit-discuss] how to get indexes and atoms with H from smiles Andrew Dalke
2023/05/09 Re: [Rdkit-discuss] how to get indexes and atoms with H from smiles Wim Dehaen
2023/05/09 Re: [Rdkit-discuss] Molfile from smiles Santiago Fraga
2023/05/08 [Rdkit-discuss] how to get indexes and atoms with H from smiles Haijun Feng
2023/05/04 Re: [Rdkit-discuss] Molfile from smiles David Cosgrove

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