rdkit-discuss  

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

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