rdkit-discuss

Messages by Date

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
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

Earlier messages