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• • Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Greg Landrum
  • Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Thomas Strunz
  • Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Greg Landrum
  • Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Thomas Strunz
  • Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Greg Landrum
  • Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Peter St. John
  • Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Thomas Strunz
  • Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Thomas Strunz
• [Rdkit-discuss] Download the file of zdd.sdf.gz Peng Yu
  • Re: [Rdkit-discuss] Download the file of zdd.sdf.gz Greg Landrum
  • Re: [Rdkit-discuss] Download the file of zdd.sdf.gz Peng Yu
• [Rdkit-discuss] What is the difference between rdkit and openbabel? Peng Yu
• [Rdkit-discuss] Hydrogens involved in "stereochemistry" are not removed by RemoveHs() Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] Hydrogens involved in "stereochemistry" are not removed by RemoveHs() Andrew Dalke
  • Re: [Rdkit-discuss] Hydrogens involved in "stereochemistry" are not removed by RemoveHs() Greg Landrum
  • Re: [Rdkit-discuss] Hydrogens involved in "stereochemistry" are not removed by RemoveHs() Ivan Tubert-Brohman
• [Rdkit-discuss] rdkit.ML.Scoring? Markus Metz
  • Re: [Rdkit-discuss] rdkit.ML.Scoring? Greg Landrum
  • Re: [Rdkit-discuss] rdkit.ML.Scoring? Markus Metz
• [Rdkit-discuss] Wiener Index Calculation Goutam Mukherjee
  • Re: [Rdkit-discuss] Wiener Index Calculation Greg Landrum
• [Rdkit-discuss] Building RDKit Java Wrappers Jenny h
  • Re: [Rdkit-discuss] Building RDKit Java Wrappers Paolo Tosco
• [Rdkit-discuss] Explicit H in substructure searches Markus Heller
  • Re: [Rdkit-discuss] Explicit H in substructure searches Paolo Tosco
  • Re: [Rdkit-discuss] Explicit H in substructure searches Markus Heller
  • Re: [Rdkit-discuss] Explicit H in substructure searches Greg Landrum
  • Re: [Rdkit-discuss] Explicit H in substructure searches Markus Heller
• [Rdkit-discuss] Compiling Java Wrappers Jenny h
• [Rdkit-discuss] Molecules not rendere in Dataframe Markus Heller
  • Re: [Rdkit-discuss] Molecules not rendere in Dataframe Jennifer Wei via Rdkit-discuss
  • Re: [Rdkit-discuss] Molecules not rendere in Dataframe Jan Halborg Jensen
  • Re: [Rdkit-discuss] Molecules not rendere in Dataframe Jan Halborg Jensen
  • Re: [Rdkit-discuss] Molecules not rendere in Dataframe Greg Landrum
• [Rdkit-discuss] AttributeError in loading Crippen module Goutam Mukherjee
  • Re: [Rdkit-discuss] AttributeError in loading Crippen module Lorenzo Fabbri via Rdkit-discuss
• [Rdkit-discuss] Somthing wrong with MolDraw2DSVG Shengde
  • Re: [Rdkit-discuss] Somthing wrong with MolDraw2DSVG Paolo Tosco
  • [Rdkit-discuss] Somthing wrong with MolDraw2DSVG Shengde
• [Rdkit-discuss] Problem using AddMoleculeColumnToFrame on Google Colab Jan Halborg Jensen
• [Rdkit-discuss] How to plot similarity maps side by side Markus Heller
• [Rdkit-discuss] SMARTS Query Normalization? Webster Homer
  • Re: [Rdkit-discuss] SMARTS Query Normalization? Greg Landrum
  • Re: [Rdkit-discuss] SMARTS Query Normalization? Webster Homer
  • Re: [Rdkit-discuss] SMARTS Query Normalization? Greg Landrum
• [Rdkit-discuss] failed mols in converting SMILES to Pandas dataframe Molecule Mike Mazanetz
  • Re: [Rdkit-discuss] failed mols in converting SMILES to Pandas dataframe Molecule Fiorella Ruggiu
  • Re: [Rdkit-discuss] failed mols in converting SMILES to Pandas dataframe Molecule Mike Mazanetz
  • Re: [Rdkit-discuss] failed mols in converting SMILES to Pandas dataframe Molecule Markus Heller
• [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Mike Mazanetz
  • Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Jan Halborg Jensen
  • Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Taka Seri
  • Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Mike Mazanetz
  • Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Greg Landrum
  • Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Mike Mazanetz
  • Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Markus Heller
• [Rdkit-discuss] Incorrect Aromaticity? Hao
  • Re: [Rdkit-discuss] Incorrect Aromaticity? Dan Nealschneider
  • Re: [Rdkit-discuss] Incorrect Aromaticity? Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] Incorrect Aromaticity? Hao
• [Rdkit-discuss] fingerprint a molecule with pseudoatoms denoted by 'Du' SCHEEN Jenke
  • Re: [Rdkit-discuss] fingerprint a molecule with pseudoatoms denoted by 'Du' Paolo Tosco
  • Re: [Rdkit-discuss] fingerprint a molecule with pseudoatoms denoted by 'Du' SCHEEN Jenke
• [Rdkit-discuss] how to set the stereochemistry of a molecule Alfredo Quevedo
  • Re: [Rdkit-discuss] how to set the stereochemistry of a molecule Hongbin Yang
  • Re: [Rdkit-discuss] how to set the stereochemistry of a molecule Greg Landrum
  • Re: [Rdkit-discuss] how to set the stereochemistry of a molecule Alfredo Quevedo
  • Re: [Rdkit-discuss] how to set the stereochemistry of a molecule Greg Landrum
  • Re: [Rdkit-discuss] how to set the stereochemistry of a molecule Alfredo Quevedo
• [Rdkit-discuss] How to set stereochemistry of a molecule Alfredo Quevedo
• [Rdkit-discuss] Stereochemistry in rdkit Lukas Pravda
  • Re: [Rdkit-discuss] Stereochemistry in rdkit Greg Landrum
  • Re: [Rdkit-discuss] Stereochemistry in rdkit Lukas Pravda
  • Re: [Rdkit-discuss] Stereochemistry in rdkit Greg Landrum
• [Rdkit-discuss] 2019.09.1 RDKit Release Greg Landrum
  • Re: [Rdkit-discuss] 2019.09.1 RDKit Release Hongbin Yang
  • Re: [Rdkit-discuss] 2019.09.1 RDKit Release Greg Landrum
  • Re: [Rdkit-discuss] 2019.09.1 RDKit Release Greg Landrum
  • Re: [Rdkit-discuss] 2019.09.1 RDKit Release Francois Berenger
• [Rdkit-discuss] Getting 3d coordinates from mol object Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Getting 3d coordinates from mol object Navid Shervani-Tabar
• [Rdkit-discuss] Problem with getting hybridization from mol object Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Problem with getting hybridization from mol object Dan Nealschneider
  • Re: [Rdkit-discuss] Problem with getting hybridization from mol object Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Problem with getting hybridization from mol object Greg Landrum
  • Re: [Rdkit-discuss] Problem with getting hybridization from mol object Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Problem with getting hybridization from mol object Greg Landrum
• [Rdkit-discuss] parsing reactions for reactants, agents, products Benjamin Datko
  • Re: [Rdkit-discuss] parsing reactions for reactants, agents, products Hongbin Yang
  • Re: [Rdkit-discuss] parsing reactions for reactants, agents, products Benjamin Datko
  • Re: [Rdkit-discuss] parsing reactions for reactants, agents, products Greg Landrum
  • Re: [Rdkit-discuss] parsing reactions for reactants, agents, products Benjamin Datko
• [Rdkit-discuss] Beta of the 2019.09 release available Greg Landrum
• [Rdkit-discuss] AlignMol and GetBestRMS Stamatia Zavitsanou
  • Re: [Rdkit-discuss] AlignMol and GetBestRMS Omar H94
  • Re: [Rdkit-discuss] AlignMol and GetBestRMS Peter S. Shenkin
  • Re: [Rdkit-discuss] AlignMol and GetBestRMS Peter S. Shenkin
  • Re: [Rdkit-discuss] AlignMol and GetBestRMS Paolo Tosco
• [Rdkit-discuss] Setting atom type Luan Carvalho Martins
  • Re: [Rdkit-discuss] Setting atom type Paolo Tosco
  • Re: [Rdkit-discuss] Setting atom type Luan Carvalho Martins
• [Rdkit-discuss] identify and setformal charge of carboxylic acid Jorgen Simonsen
  • Re: [Rdkit-discuss] identify and setformal charge of carboxylic acid Paolo Tosco
• [Rdkit-discuss] missing MolFromSmiles error output in Jupyter Andrew Dalke
  • Re: [Rdkit-discuss] missing MolFromSmiles error output in Jupyter Téletchéa Stéphane
  • Re: [Rdkit-discuss] missing MolFromSmiles error output in Jupyter Andrew Dalke
  • Re: [Rdkit-discuss] missing MolFromSmiles error output in Jupyter Dmitri Maziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] missing MolFromSmiles error output in Jupyter Greg Landrum
• [Rdkit-discuss] SDMolSupplier, next() Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] SDMolSupplier, next() Paolo Tosco
  • Re: [Rdkit-discuss] SDMolSupplier, next() Greg Landrum
• [Rdkit-discuss] RDKit Num Rotors descriptors? Geoffrey Hutchison
  • Re: [Rdkit-discuss] RDKit Num Rotors descriptors? Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] RDKit Num Rotors descriptors? Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] RDKit Num Rotors descriptors? Geoffrey Hutchison
• [Rdkit-discuss] Compatibility with pylint in vscode Hongbin Yang
  • Re: [Rdkit-discuss] Compatibility with pylint in vscode Paolo Tosco
  • Re: [Rdkit-discuss] Compatibility with pylint in vscode Hongbin Yang
  • Re: [Rdkit-discuss] Compatibility with pylint in vscode ??????
• [Rdkit-discuss] Require your help on 'Weights' syntax Yurie Kim
  • Re: [Rdkit-discuss] Require your help on 'Weights' syntax Greg Landrum
• [Rdkit-discuss] distinguishing macrocyclic molecules Thomas Evangelidis
  • Re: [Rdkit-discuss] distinguishing macrocyclic molecules Omar H94
  • Re: [Rdkit-discuss] distinguishing macrocyclic molecules Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] distinguishing macrocyclic molecules David Cosgrove
  • Re: [Rdkit-discuss] distinguishing macrocyclic molecules Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] distinguishing macrocyclic molecules Greg Landrum
• [Rdkit-discuss] change SMILES based on charge state of molecule Jorgen Simonsen
• [Rdkit-discuss] Inchi which flavour?? mikem
  • Re: [Rdkit-discuss] Inchi which flavour?? Greg Landrum
  • Re: [Rdkit-discuss] Inchi which flavour?? Maciek Wójcikowski
  • Re: [Rdkit-discuss] Inchi which flavour?? Scalfani, Vincent
  • Re: [Rdkit-discuss] Inchi which flavour?? Mike Mazanetz
  • Re: [Rdkit-discuss] Inchi which flavour?? Paolo Tosco
  • Re: [Rdkit-discuss] Inchi which flavour?? Paolo Tosco
  • Re: [Rdkit-discuss] Inchi which flavour?? Mike Mazanetz
• [Rdkit-discuss] regarding hydrogens from SMILES Jorgen Simonsen
  • Re: [Rdkit-discuss] regarding hydrogens from SMILES Paolo Tosco
  • Re: [Rdkit-discuss] regarding hydrogens from SMILES Jorgen Simonsen
  • Re: [Rdkit-discuss] regarding hydrogens from SMILES Paolo Tosco
  • Re: [Rdkit-discuss] regarding hydrogens from SMILES Sereina
  • Re: [Rdkit-discuss] regarding hydrogens from SMILES Jorgen Simonsen
• [Rdkit-discuss] how to handle metallocenes? Mike Mazanetz
  • Re: [Rdkit-discuss] how to handle metallocenes? Greg Landrum
  • Re: [Rdkit-discuss] how to handle metallocenes? Michal Krompiec
  • Re: [Rdkit-discuss] how to handle metallocenes? mikem
• [Rdkit-discuss] Saving chains from PDB file Chris Swain via Rdkit-discuss
  • Re: [Rdkit-discuss] Saving chains from PDB file Paolo Tosco
  • Re: [Rdkit-discuss] Saving chains from PDB file Maciek Wójcikowski
  • Re: [Rdkit-discuss] Saving chains from PDB file Chris Swain via Rdkit-discuss
  • Re: [Rdkit-discuss] Saving chains from PDB file Dimitri Maziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] Saving chains from PDB file Téletchéa Stéphane
  • Re: [Rdkit-discuss] Saving chains from PDB file Maciek Wójcikowski
  • Re: [Rdkit-discuss] Saving chains from PDB file Chris Swain via Rdkit-discuss
• [Rdkit-discuss] how to handle a chiral flag failure Mike Mazanetz
  • Re: [Rdkit-discuss] how to handle a chiral flag failure Greg Landrum
• [Rdkit-discuss] Capturing offending atom in error message Chaya Stern
  • Re: [Rdkit-discuss] Capturing offending atom in error message Jan Halborg Jensen
  • Re: [Rdkit-discuss] Capturing offending atom in error message Greg Landrum
• [Rdkit-discuss] Get full matrix from GetEuclideanDistMat Lorenzo Fabbri via Rdkit-discuss
  • Re: [Rdkit-discuss] Get full matrix from GetEuclideanDistMat Greg Landrum
• [Rdkit-discuss] SubstructMatch of identical Mols returns different results Ondrej Gutten via Rdkit-discuss
  • Re: [Rdkit-discuss] SubstructMatch of identical Mols returns different results Andrew Dalke
  • Re: [Rdkit-discuss] SubstructMatch of identical Mols returns different results Ondrej Gutten via Rdkit-discuss
• [Rdkit-discuss] Boc Deprotection Sean Stromberg
  • Re: [Rdkit-discuss] Boc Deprotection Hongbin Yang
  • Re: [Rdkit-discuss] Boc Deprotection Sean Stromberg
  • Re: [Rdkit-discuss] Boc Deprotection Hongbin Yang
• [Rdkit-discuss] Issue with SmilesMolSupplier using FreeSolv data Guillaume GODIN
  • Re: [Rdkit-discuss] Issue with SmilesMolSupplier using FreeSolv data Greg Landrum
• [Rdkit-discuss] Bug in Chem.SetDihedralDeg ? thomas.fox
  • Re: [Rdkit-discuss] Bug in Chem.SetDihedralDeg ? Paolo Tosco
• [Rdkit-discuss] AssignStereochemistry confusion Zoltan Takacs
  • Re: [Rdkit-discuss] AssignStereochemistry confusion Dan Nealschneider
  • Re: [Rdkit-discuss] AssignStereochemistry confusion Zoltan Takacs
  • Re: [Rdkit-discuss] AssignStereochemistry confusion Greg Landrum
• [Rdkit-discuss] Problems with SMILES using MolFromSmiles Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Problems with SMILES using MolFromSmiles Scalfani, Vincent
  • Re: [Rdkit-discuss] Problems with SMILES using MolFromSmiles Peter S. Shenkin
• [Rdkit-discuss] Issue with Chirality Guillaume GODIN
  • Re: [Rdkit-discuss] Issue with Chirality Dan Nealschneider
  • Re: [Rdkit-discuss] Issue with Chirality Greg Landrum
  • Re: [Rdkit-discuss] Issue with Chirality Guillaume GODIN
  • [Rdkit-discuss] I updated the rdkit brew install recipe Francois Berenger
• [Rdkit-discuss] Fwd: errors with stereoisomers mikem
  • Re: [Rdkit-discuss] Fwd: errors with stereoisomers Greg Landrum
• [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files mikem
  • Re: [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files Lukas Pravda
  • Re: [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files mikem
  • Re: [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files Brian Lee
  • Re: [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files Lukas Pravda
  • Re: [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files Mike Mazanetz
• [Rdkit-discuss] mmpdb crowdfunding project has started Andrew Dalke
• [Rdkit-discuss] PandasTools LoadSDF: Different treatment of SMILES depending on presence of 'MOL' column? Gustavo Seabra
• [Rdkit-discuss] GetAngleDeg alternative for the case of no conformation Navid Shervani-Tabar
  • Re: [Rdkit-discuss] GetAngleDeg alternative for the case of no conformation Dan Nealschneider
  • Re: [Rdkit-discuss] GetAngleDeg alternative for the case of no conformation Greg Landrum
  • Re: [Rdkit-discuss] GetAngleDeg alternative for the case of no conformation Navid Shervani-Tabar
  • Re: [Rdkit-discuss] GetAngleDeg alternative for the case of no conformation Guillaume GODIN
• [Rdkit-discuss] Tanimoto and fingerprint representation Jan Halborg Jensen

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