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[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
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
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