rdkit-discuss

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2019/09/25 Re: [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files Brian Lee
2019/09/25 [Rdkit-discuss] AssignStereochemistry confusion Zoltan Takacs
2019/09/24 Re: [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files mikem
2019/09/24 Re: [Rdkit-discuss] Problems with SMILES using MolFromSmiles Peter S. Shenkin
2019/09/24 Re: [Rdkit-discuss] Problems with SMILES using MolFromSmiles Scalfani, Vincent
2019/09/24 [Rdkit-discuss] Problems with SMILES using MolFromSmiles Navid Shervani-Tabar
2019/09/24 [Rdkit-discuss] Issue with Chirality Guillaume GODIN
2019/09/24 Re: [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files Lukas Pravda
2019/09/24 Re: [Rdkit-discuss] Fwd: errors with stereoisomers Greg Landrum
2019/09/24 [Rdkit-discuss] Fwd: errors with stereoisomers mikem
2019/09/24 [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files mikem
2019/09/23 [Rdkit-discuss] mmpdb crowdfunding project has started Andrew Dalke
2019/09/23 Re: [Rdkit-discuss] GetAngleDeg alternative for the case of no conformation Navid Shervani-Tabar
2019/09/23 [Rdkit-discuss] PandasTools LoadSDF: Different treatment of SMILES depending on presence of 'MOL' column? Gustavo Seabra
2019/09/20 Re: [Rdkit-discuss] GetAngleDeg alternative for the case of no conformation Guillaume GODIN
2019/09/20 Re: [Rdkit-discuss] GetAngleDeg alternative for the case of no conformation Greg Landrum
2019/09/20 Re: [Rdkit-discuss] GetAngleDeg alternative for the case of no conformation Dan Nealschneider
2019/09/20 [Rdkit-discuss] GetAngleDeg alternative for the case of no conformation Navid Shervani-Tabar
2019/09/15 Re: [Rdkit-discuss] Question on chirality Navid Shervani-Tabar
2019/09/14 Re: [Rdkit-discuss] Tanimoto and fingerprint representation Andrew Dalke
2019/09/14 [Rdkit-discuss] Tanimoto and fingerprint representation Jan Halborg Jensen
2019/09/13 Re: [Rdkit-discuss] Question on chirality Jan Holst Jensen
2019/09/11 [Rdkit-discuss] Question on chirality Navid Shervani-Tabar
2019/09/10 [Rdkit-discuss] Ring size Navid Shervani-Tabar
2019/09/05 Re: [Rdkit-discuss] Euclidean distance between atoms using RDKit Navid Shervani-Tabar
2019/09/04 Re: [Rdkit-discuss] Euclidean distance between atoms using RDKit Navid Shervani-Tabar
2019/09/04 Re: [Rdkit-discuss] Euclidean distance between atoms using RDKit Omar H94
2019/09/04 [Rdkit-discuss] Euclidean distance between atoms using RDKit Navid Shervani-Tabar
2019/09/04 Re: [Rdkit-discuss] Xenon atoms have hydrogen added Tim Dudgeon
2019/09/04 Re: [Rdkit-discuss] Xenon atoms have hydrogen added Rocco Moretti
2019/09/04 [Rdkit-discuss] Xenon atoms have hydrogen added Tim Dudgeon
2019/09/03 Re: [Rdkit-discuss] Generating .rxn and/or .rdf fiiles from reaction smiles Jan Holst Jensen
2019/09/03 [Rdkit-discuss] Using RDKit to find conformers, print and sort by energies Henrique Castro
2019/09/03 Re: [Rdkit-discuss] 答复: Non Round-trippable Molecule Axel Pahl
2019/09/03 [Rdkit-discuss] Generating .rxn and/or .rdf fiiles from reaction smiles Markus Grimm via Rdkit-discuss
2019/09/03 [Rdkit-discuss] 答复: Non Round-trippable Molecule Hongbin Yang
2019/09/03 [Rdkit-discuss] Non Round-trippable Molecule Axel Pahl
2019/08/30 [Rdkit-discuss] me on vacation Greg Landrum
2019/08/30 Re: [Rdkit-discuss] Wildcard Smarts Match Greg Landrum
2019/08/30 [Rdkit-discuss] Wildcard Smarts Match Hao
2019/08/30 Re: [Rdkit-discuss] mmpdb: --cut-smarts Andrew Dalke
2019/08/30 [Rdkit-discuss] Generating .rxn and/or .rdf fiiles from reaction smiles Markus Grimm via Rdkit-discuss
2019/08/29 [Rdkit-discuss] mmpdb: --cut-smarts Marco Stenta
2019/08/29 Re: [Rdkit-discuss] Setting custom coordinates for new atoms Illimar Hugo Rekand
2019/08/29 Re: [Rdkit-discuss] problem when drawing a murcko scaffold Jose Manuel Gally
2019/08/28 Re: [Rdkit-discuss] problem when drawing a murcko scaffold Paolo Tosco
2019/08/28 Re: [Rdkit-discuss] Setting custom coordinates for new atoms Paolo Tosco
2019/08/28 [Rdkit-discuss] Question regarding Chemical Features module on RDKit Navid Shervani-Tabar
2019/08/28 [Rdkit-discuss] problem when drawing a murcko scaffold Jose-Manuel Gally
2019/08/27 Re: [Rdkit-discuss] 答复: Generating R-group representation Tim Dudgeon
2019/08/26 [Rdkit-discuss] 答复: Generating R-group representation Hongbin Yang
2019/08/26 [Rdkit-discuss] Generating R-group representation Tim Dudgeon
2019/08/26 Re: [Rdkit-discuss] Setting custom coordinates for new atoms Illimar Hugo Rekand
2019/08/23 [Rdkit-discuss] Cartridge: equivalent of bfp_from_binary_text() for sfp Marchand, Jean-Remy
2019/08/22 Re: [Rdkit-discuss] Don't let RDKit add hydrogens to sanitize a fragment Henrique Castro
2019/08/22 [Rdkit-discuss] Stereochemistry inversion upon replacement Fiorella Ruggiu
2019/08/22 Re: [Rdkit-discuss] Don't let RDKit add hydrogens to sanitize a fragment Greg Landrum
2019/08/22 Re: [Rdkit-discuss] Understanding Coloring in Similarity Maps Axel Pahl
2019/08/22 Re: [Rdkit-discuss] Understanding Coloring in Similarity Maps Sereina
2019/08/22 Re: [Rdkit-discuss] Setting custom coordinates for new atoms Paolo Tosco
2019/08/22 [Rdkit-discuss] Setting custom coordinates for new atoms Illimar Hugo Rekand
2019/08/21 Re: [Rdkit-discuss] aromatic bonds and graph edit distance Francois Berenger
2019/08/21 Re: [Rdkit-discuss] aromatic bonds and graph edit distance Greg Landrum
2019/08/21 Re: [Rdkit-discuss] aromatic bonds and graph edit distance Andrew Dalke
2019/08/21 Re: [Rdkit-discuss] aromatic bonds and graph edit distance Andrew Dalke
2019/08/21 Re: [Rdkit-discuss] aromatic bonds and graph edit distance Jameed Hussain
2019/08/20 Re: [Rdkit-discuss] aromatic bonds and graph edit distance Francois Berenger
2019/08/20 Re: [Rdkit-discuss] SAR matrices Ken
2019/08/20 Re: [Rdkit-discuss] SAR matrices Greg Landrum
2019/08/20 [Rdkit-discuss] aromatic bonds and graph edit distance Andrew Dalke
2019/08/20 [Rdkit-discuss] Don't let RDKit add hydrogens to sanitize a fragment Henrique Castro
2019/08/20 Re: [Rdkit-discuss] SAR matrices Hongbin Yang
2019/08/20 Re: [Rdkit-discuss] SAR matrices Greg Landrum
2019/08/19 Re: [Rdkit-discuss] SAR matrices Greg Landrum
2019/08/19 Re: [Rdkit-discuss] SAR matrices Ken
2019/08/19 [Rdkit-discuss] FreeSASA surface coordinates Illimar Hugo Rekand
2019/08/19 Re: [Rdkit-discuss] Get distances between two atoms in different molecules Illimar Hugo Rekand
2019/08/18 Re: [Rdkit-discuss] SAR matrices Hongbin Yang
2019/08/18 [Rdkit-discuss] SAR matrices ken
2019/08/16 Re: [Rdkit-discuss] Get distances between two atoms in different molecules Paolo Tosco
2019/08/16 [Rdkit-discuss] Get distances between two atoms in different molecules Illimar Hugo Rekand
2019/08/14 Re: [Rdkit-discuss] drawing code Greg Landrum
2019/08/14 Re: [Rdkit-discuss] drawing code Dimitri Maziuk via Rdkit-discuss
2019/08/14 Re: [Rdkit-discuss] drawing code Nicola Zonta
2019/08/14 Re: [Rdkit-discuss] drawing code Greg Landrum
2019/08/13 Re: [Rdkit-discuss] drawing code Dimitri Maziuk via Rdkit-discuss
2019/08/13 [Rdkit-discuss] drawing code Dimitri Maziuk via Rdkit-discuss
2019/08/12 Re: [Rdkit-discuss] High-quality matplotlib drawing? Greg Landrum
2019/08/09 Re: [Rdkit-discuss] High-quality matplotlib drawing? Dimitri Maziuk via Rdkit-discuss
2019/08/09 Re: [Rdkit-discuss] High-quality matplotlib drawing? Wout Bittremieux
2019/08/08 Re: [Rdkit-discuss] High-quality matplotlib drawing? Dimitri Maziuk via Rdkit-discuss
2019/08/07 Re: [Rdkit-discuss] High-quality matplotlib drawing? Greg Landrum
2019/08/07 [Rdkit-discuss] High-quality matplotlib drawing? Wout Bittremieux
2019/08/07 Re: [Rdkit-discuss] GetSubstructMatches() as smiles Andrew Dalke
2019/08/07 Re: [Rdkit-discuss] GetSubstructMatches() as smiles Paolo Tosco
2019/08/07 [Rdkit-discuss] GetSubstructMatches() as smiles Melissa Adasme
2019/08/05 Re: [Rdkit-discuss] Protonation site Paolo Tosco
2019/08/05 [Rdkit-discuss] Protonation site Nitzan Tzanani
2019/08/05 [Rdkit-discuss] (no subject) Jörg Kurt Wegner
2019/08/05 Re: [Rdkit-discuss] How to make non-planar rings have a consistent conformation? Paolo Tosco
2019/08/04 [Rdkit-discuss] How to make non-planar rings have a consistent conformation? Masgils
2019/08/04 [Rdkit-discuss] Generating Molecular Graphs with RDKit Henrique Castro
2019/08/01 [Rdkit-discuss] Open positions Czodrowski, Paul
2019/07/31 Re: [Rdkit-discuss] Get SMARTS of subset of atoms? Greg Landrum
2019/07/31 Re: [Rdkit-discuss] planning a crowdsourcing project for mmpdb development Greg Landrum
2019/07/31 [Rdkit-discuss] Get SMARTS of subset of atoms? Dan Nealschneider
2019/07/31 [Rdkit-discuss] planning a crowdsourcing project for mmpdb development Andrew Dalke
2019/07/26 Re: [Rdkit-discuss] RDKit cannot sanitize metal atom like platinum Greg Landrum
2019/07/26 [Rdkit-discuss] RDKit cannot sanitize metal atom like platinum Hongbin Yang
2019/07/26 Re: [Rdkit-discuss] Adding molecules to pandas dataframe Gianluca Sforna
2019/07/25 Re: [Rdkit-discuss] How to get substructure matches with different atoms? Omar H94
2019/07/25 Re: [Rdkit-discuss] How to get substructure matches with different atoms? Masgils
2019/07/25 Re: [Rdkit-discuss] How to get substructure matches with different atoms? Paolo Tosco
2019/07/25 [Rdkit-discuss] How to get substructure matches with different atoms? Masgils
2019/07/25 Re: [Rdkit-discuss] Adding molecules to pandas dataframe Greg Landrum
2019/07/25 Re: [Rdkit-discuss] Adding molecules to pandas dataframe Christos Kannas
2019/07/25 [Rdkit-discuss] Adding molecules to pandas dataframe Gianluca Sforna
2019/07/24 Re: [Rdkit-discuss] rdkit.MolStandardize tautomer Jennifer Hemmerich
2019/07/24 Re: [Rdkit-discuss] rdkit.MolStandardize tautomer Greg Landrum
2019/07/24 Re: [Rdkit-discuss] rdkit.MolStandardize tautomer Schuffenhauer, Ansgar
2019/07/23 Re: [Rdkit-discuss] rdkit.MolStandardize tautomer Greg Landrum
2019/07/22 Re: [Rdkit-discuss] rdkit.MolStandardize tautomer Schuffenhauer, Ansgar
2019/07/22 Re: [Rdkit-discuss] Rdkit-discuss Digest, Vol 141, Issue 16 Greg Landrum
2019/07/22 Re: [Rdkit-discuss] Rdkit-discuss Digest, Vol 141, Issue 16 Schuffenhauer, Ansgar
2019/07/17 [Rdkit-discuss] Morgan Fingerprint bit vector KENNETH PAUL RIVADENEIRA GUADAMUD
2019/07/17 Re: [Rdkit-discuss] SMILES to graphs Mario Lovrić
2019/07/17 Re: [Rdkit-discuss] SMILES to graphs Jan Halborg Jensen
2019/07/16 [Rdkit-discuss] SMILES to graphs Navid Shervani-Tabar
2019/07/12 Re: [Rdkit-discuss] Generating Trans structure for specific torsion angles definitions Greg Landrum
2019/07/12 Re: [Rdkit-discuss] How to turn off labels and bonds coloring when calling Draw.SimilarityMaps.GetSimilarityMapFromWeights(mol, weights)? Greg Landrum
2019/07/11 [Rdkit-discuss] How to turn off labels and bonds coloring when calling Draw.SimilarityMaps.GetSimilarityMapFromWeights(mol, weights)? Francois Berenger
2019/07/10 Re: [Rdkit-discuss] How do rdFingerprintGenerator.GetMorganGenerator and AllChem.GetMorganFingerprintAsBitVect differ? Greg Landrum
2019/07/10 Re: [Rdkit-discuss] How do rdFingerprintGenerator.GetMorganGenerator and AllChem.GetMorganFingerprintAsBitVect differ? Lewis Martin
2019/07/09 Re: [Rdkit-discuss] How do rdFingerprintGenerator.GetMorganGenerator and AllChem.GetMorganFingerprintAsBitVect differ? Greg Landrum
2019/07/09 [Rdkit-discuss] How do rdFingerprintGenerator.GetMorganGenerator and AllChem.GetMorganFingerprintAsBitVect differ? Lewis Martin
2019/07/09 Re: [Rdkit-discuss] Problem with Installation Conda Miniconda Azure Linux Paolo Tosco
2019/07/09 Re: [Rdkit-discuss] Problem with Installation Conda Miniconda Azure Linux Jasmin
2019/07/09 Re: [Rdkit-discuss] Problem with Installation Conda Miniconda Azure Linux Paolo Tosco
2019/07/09 Re: [Rdkit-discuss] Problem with Installation Conda Miniconda Azure Linux Jasmin
2019/07/09 Re: [Rdkit-discuss] Problem with Installation Conda Miniconda Azure Linux Paolo Tosco
2019/07/09 Re: [Rdkit-discuss] Problem with Installation Conda Miniconda Azure Linux Jasmin
2019/07/08 Re: [Rdkit-discuss] How to calculate Lennard-Jones potential by using RDkit? Paolo Tosco
2019/07/08 Re: [Rdkit-discuss] GetFeatureForMol based on conformation Id Omar H94
2019/07/07 [Rdkit-discuss] How to calculate Lennard-Jones potential by using RDkit? Masgils
2019/07/07 Re: [Rdkit-discuss] GetFeatureForMol based on conformation Id Greg Landrum
2019/07/07 [Rdkit-discuss] GetFeatureForMol based on conformation Id Omar H94
2019/07/04 Re: [Rdkit-discuss] support for Postgres 11 ? Greg Landrum
2019/07/04 Re: [Rdkit-discuss] support for Postgres 11 ? Greg Landrum
2019/07/04 Re: [Rdkit-discuss] Error from qed Greg Landrum
2019/07/04 Re: [Rdkit-discuss] Error from qed Paolo Tosco
2019/07/03 [Rdkit-discuss] Error from qed Navid Shervani-Tabar
2019/07/03 Re: [Rdkit-discuss] What is returned by GetMMFFVdWParams? Paolo Tosco
2019/07/03 Re: [Rdkit-discuss] Problem with Installation Conda Miniconda Azure Linux Jasmin
2019/07/02 Re: [Rdkit-discuss] Problem with Installation Conda Miniconda Azure Linux Greg Landrum
2019/07/02 Re: [Rdkit-discuss] Problem with Installation Conda Miniconda Azure Linux Jasmin
2019/07/02 [Rdkit-discuss] What is returned by GetMMFFVdWParams? Lewis Martin
2019/07/01 Re: [Rdkit-discuss] support for Postgres 11 ? Paolo Tosco
2019/07/01 [Rdkit-discuss] support for Postgres 11 ? John Irwin
2019/06/28 Re: [Rdkit-discuss] Query about Substructure match by RDKit Paolo Tosco
2019/06/28 [Rdkit-discuss] Query about Substructure match by RDKit Goutam Mukherjee
2019/06/22 Re: [Rdkit-discuss] Chem.RemoveHs does not remove explicit hydrogens Paolo Tosco
2019/06/20 Re: [Rdkit-discuss] Unable to use getAtomNeighbours method in C# Greg Landrum
2019/06/19 [Rdkit-discuss] Unable to use getAtomNeighbours method in C# Esther Barlow-Smith
2019/06/18 Re: [Rdkit-discuss] Inchi/smiles conversion issue Markus Sitzmann
2019/06/18 Re: [Rdkit-discuss] Inchi/smiles conversion issue Alexis Parenty
2019/06/18 Re: [Rdkit-discuss] Shape alignment in wrong 3D reference frame - how to fix? Paolo Tosco
2019/06/18 Re: [Rdkit-discuss] Inchi/smiles conversion issue Jennifer Hemmerich
2019/06/18 [Rdkit-discuss] Inchi/smiles conversion issue Alexis Parenty
2019/06/18 Re: [Rdkit-discuss] any paper on fingerprint pre-selection/feature selection? Francois Berenger
2019/06/18 Re: [Rdkit-discuss] Shape alignment in wrong 3D reference frame - how to fix? Jörg Kurt Wegner
2019/06/17 Re: [Rdkit-discuss] any paper on fingerprint pre-selection/feature selection? Lewis Martin
2019/06/17 [Rdkit-discuss] any paper on fingerprint pre-selection/feature selection? Mario Lovrić
2019/06/17 [Rdkit-discuss] Chem.RemoveHs does not remove explicit hydrogens Steven Kearnes via Rdkit-discuss
2019/06/16 Re: [Rdkit-discuss] Shape alignment in wrong 3D reference frame - how to fix? Paolo Tosco
2019/06/16 [Rdkit-discuss] Shape alignment in wrong 3D reference frame - how to fix? Jörg Kurt Wegner
2019/06/12 Re: [Rdkit-discuss] Calculating VDW interaction energy between two molecules Omar H94
2019/06/11 Re: [Rdkit-discuss] Sanitization Error: Explicit valence greater than permitted for normal protein Markus Heller
2019/06/11 Re: [Rdkit-discuss] Sanitization Error: Explicit valence greater than permitted for normal protein Markus Heller
2019/06/10 Re: [Rdkit-discuss] Calculating VDW interaction energy between two molecules Michal Krompiec
2019/06/10 [Rdkit-discuss] Calculating VDW interaction energy between two molecules Omar H94
2019/06/10 Re: [Rdkit-discuss] Is it possible to convert inchikey to inchi? Ines Smit
2019/06/10 [Rdkit-discuss] Is it possible to convert inchikey to inchi? HC.Ji
2019/06/06 Re: [Rdkit-discuss] Sanitization Error: Explicit valence greater than permitted for normal protein Greg Landrum
2019/06/06 Re: [Rdkit-discuss] Sanitization Error: Explicit valence greater than permitted for normal protein Greg Landrum
2019/06/06 Re: [Rdkit-discuss] Sanitization Error: Explicit valence greater than permitted for normal protein Greg Landrum
2019/06/06 Re: [Rdkit-discuss] Sanitization Error: Explicit valence greater than permitted for normal protein Mateo Vacacela
2019/06/06 [Rdkit-discuss] Sanitization Error: Explicit valence greater than permitted for normal protein Mateo Vacacela
2019/06/06 Re: [Rdkit-discuss] Catching errors in SMILES files Greg Landrum
2019/06/06 Re: [Rdkit-discuss] stereochemical atom order Rafal Roszak
2019/06/06 Re: [Rdkit-discuss] stereochemical atom order Greg Landrum
2019/06/06 Re: [Rdkit-discuss] stereochemical atom order Rafal Roszak
2019/06/05 Re: [Rdkit-discuss] stereochemical atom order Greg Landrum
2019/06/05 [Rdkit-discuss] stereochemical atom order Rafal Roszak
2019/06/04 Re: [Rdkit-discuss] Highlighting atoms with different colors in a molecule Greg Landrum
2019/06/04 [Rdkit-discuss] Highlighting atoms with different colors in a molecule Omar H94
2019/06/04 Re: [Rdkit-discuss] Catching errors in SMILES files Paolo Tosco
2019/06/04 Re: [Rdkit-discuss] Catching errors in SMILES files David Cosgrove
2019/06/03 Re: [Rdkit-discuss] Catching errors in SMILES files Paolo Tosco
2019/06/03 [Rdkit-discuss] Catching errors in SMILES files David Cosgrove
2019/05/31 [Rdkit-discuss] NDonor Smarts in BaseFeatures.fdef Chicago Ji