rdkit-discuss

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2019/11/15 Re: [Rdkit-discuss] RD Kit Cartridge setting do_chiral_sss flag with Java JDBC Greg Landrum
2019/11/15 Re: [Rdkit-discuss] RD Kit Cartridge setting do_chiral_sss flag with Java JDBC Webster Homer
2019/11/15 Re: [Rdkit-discuss] RD Kit Cartridge setting do_chiral_sss flag with Java JDBC Webster Homer
2019/11/15 Re: [Rdkit-discuss] rdkit cartridge stereo search is inconsistent Greg Landrum
2019/11/15 Re: [Rdkit-discuss] RD Kit Cartridge setting do_chiral_sss flag with Java JDBC Greg Landrum
2019/11/15 [Rdkit-discuss] Second call for mmpdb funding Andrew Dalke
2019/11/14 [Rdkit-discuss] rdkit cartridge stereo search is inconsistent Webster Homer
2019/11/14 [Rdkit-discuss] RD Kit Cartridge setting do_chiral_sss flag with Java JDBC Webster Homer
2019/11/14 Re: [Rdkit-discuss] numpy array to bit vector Thomas Evangelidis
2019/11/14 Re: [Rdkit-discuss] numpy array to bit vector Greg Landrum
2019/11/14 Re: [Rdkit-discuss] numpy array to bit vector Maciek Wójcikowski
2019/11/14 Re: [Rdkit-discuss] numpy array to bit vector Greg Landrum
2019/11/14 Re: [Rdkit-discuss] numpy array to bit vector Thomas Evangelidis
2019/11/13 Re: [Rdkit-discuss] Questions about adding and removing hydrogen atoms Greg Landrum
2019/11/13 Re: [Rdkit-discuss] Random (?) highlighting in pandas dataframe Greg Landrum
2019/11/13 Re: [Rdkit-discuss] Random (?) highlighting in pandas dataframe Markus Heller
2019/11/13 Re: [Rdkit-discuss] Adjust protonation state of molecules Czodrowski, Paul
2019/11/13 [Rdkit-discuss] Random (?) highlighting in pandas dataframe Markus Heller
2019/11/13 [Rdkit-discuss] Adjust protonation state of molecules Markus Heller
2019/11/13 [Rdkit-discuss] Questions about adding and removing hydrogen atoms topgunhaides .
2019/11/12 Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Thomas Strunz
2019/11/12 Re: [Rdkit-discuss] Different InChI: RDKit Knime Vs RDKit Python Jan Holst Jensen
2019/11/12 Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Peter St. John
2019/11/12 Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Greg Landrum
2019/11/12 Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Thomas Strunz
2019/11/12 [Rdkit-discuss] Different InChI: RDKit Knime Vs RDKit Python Christos Kannas
2019/11/12 Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Greg Landrum
2019/11/12 Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Thomas Strunz
2019/11/12 Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Greg Landrum
2019/11/12 [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Thomas Strunz
2019/11/07 Re: [Rdkit-discuss] Download the file of zdd.sdf.gz Peng Yu
2019/11/06 Re: [Rdkit-discuss] Download the file of zdd.sdf.gz Greg Landrum
2019/11/06 Re: [Rdkit-discuss] Molecules not rendere in Dataframe Greg Landrum
2019/11/06 [Rdkit-discuss] Download the file of zdd.sdf.gz Peng Yu
2019/11/06 [Rdkit-discuss] What is the difference between rdkit and openbabel? Peng Yu
2019/11/06 Re: [Rdkit-discuss] Explicit H in substructure searches Markus Heller
2019/11/06 Re: [Rdkit-discuss] Explicit H in substructure searches Markus Heller
2019/11/06 Re: [Rdkit-discuss] rdkit.ML.Scoring? Markus Metz
2019/11/06 Re: [Rdkit-discuss] rdkit.ML.Scoring? Greg Landrum
2019/11/06 [Rdkit-discuss] Hydrogens involved in "stereochemistry" are not removed by RemoveHs() Ivan Tubert-Brohman
2019/11/06 [Rdkit-discuss] rdkit.ML.Scoring? Markus Metz
2019/11/06 Re: [Rdkit-discuss] Wiener Index Calculation Greg Landrum
2019/11/06 [Rdkit-discuss] Wiener Index Calculation Goutam Mukherjee
2019/11/06 Re: [Rdkit-discuss] Somthing wrong with MolDraw2DSVG Paolo Tosco
2019/11/05 Re: [Rdkit-discuss] Explicit H in substructure searches Greg Landrum
2019/11/05 Re: [Rdkit-discuss] Explicit H in substructure searches Paolo Tosco
2019/11/05 Re: [Rdkit-discuss] Building RDKit Java Wrappers Paolo Tosco
2019/11/05 [Rdkit-discuss] Building RDKit Java Wrappers Jenny h
2019/11/05 [Rdkit-discuss] Explicit H in substructure searches Markus Heller
2019/11/05 Re: [Rdkit-discuss] SMARTS Query Normalization? Greg Landrum
2019/11/05 Re: [Rdkit-discuss] Molecules not rendere in Dataframe Jan Halborg Jensen
2019/11/04 Re: [Rdkit-discuss] Molecules not rendere in Dataframe Jan Halborg Jensen
2019/11/04 Re: [Rdkit-discuss] Molecules not rendere in Dataframe Jennifer Wei via Rdkit-discuss
2019/11/04 [Rdkit-discuss] Compiling Java Wrappers Jenny h
2019/11/04 [Rdkit-discuss] Molecules not rendere in Dataframe Markus Heller
2019/11/04 Re: [Rdkit-discuss] SMARTS Query Normalization? Webster Homer
2019/11/04 Re: [Rdkit-discuss] AttributeError in loading Crippen module Lorenzo Fabbri via Rdkit-discuss
2019/11/04 [Rdkit-discuss] AttributeError in loading Crippen module Goutam Mukherjee
2019/11/03 [Rdkit-discuss] Somthing wrong with MolDraw2DSVG Shengde
2019/11/03 [Rdkit-discuss] Somthing wrong with MolDraw2DSVG Shengde
2019/11/01 Re: [Rdkit-discuss] SMARTS Query Normalization? Greg Landrum
2019/11/01 Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Mike Mazanetz
2019/11/01 Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Greg Landrum
2019/11/01 [Rdkit-discuss] Problem using AddMoleculeColumnToFrame on Google Colab Jan Halborg Jensen
2019/10/31 Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Markus Heller
2019/10/31 [Rdkit-discuss] How to plot similarity maps side by side Markus Heller
2019/10/31 Re: [Rdkit-discuss] failed mols in converting SMILES to Pandas dataframe Molecule Markus Heller
2019/10/31 [Rdkit-discuss] SMARTS Query Normalization? Webster Homer
2019/10/31 Re: [Rdkit-discuss] failed mols in converting SMILES to Pandas dataframe Molecule Mike Mazanetz
2019/10/31 Re: [Rdkit-discuss] failed mols in converting SMILES to Pandas dataframe Molecule Fiorella Ruggiu
2019/10/31 [Rdkit-discuss] failed mols in converting SMILES to Pandas dataframe Molecule Mike Mazanetz
2019/10/31 Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Mike Mazanetz
2019/10/31 Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Taka Seri
2019/10/31 Re: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Jan Halborg Jensen
2019/10/31 [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Mike Mazanetz
2019/10/30 Re: [Rdkit-discuss] Incorrect Aromaticity? Hao
2019/10/30 Re: [Rdkit-discuss] Incorrect Aromaticity? Ivan Tubert-Brohman
2019/10/30 Re: [Rdkit-discuss] Incorrect Aromaticity? Dan Nealschneider
2019/10/30 [Rdkit-discuss] Incorrect Aromaticity? Hao
2019/10/30 Re: [Rdkit-discuss] Stereochemistry in rdkit Greg Landrum
2019/10/30 Re: [Rdkit-discuss] fingerprint a molecule with pseudoatoms denoted by 'Du' SCHEEN Jenke
2019/10/30 Re: [Rdkit-discuss] fingerprint a molecule with pseudoatoms denoted by 'Du' Paolo Tosco
2019/10/30 [Rdkit-discuss] fingerprint a molecule with pseudoatoms denoted by 'Du' SCHEEN Jenke
2019/10/30 Re: [Rdkit-discuss] how to set the stereochemistry of a molecule Alfredo Quevedo
2019/10/30 Re: [Rdkit-discuss] how to set the stereochemistry of a molecule Greg Landrum
2019/10/30 Re: [Rdkit-discuss] Stereochemistry in rdkit Lukas Pravda
2019/10/30 Re: [Rdkit-discuss] how to set the stereochemistry of a molecule Alfredo Quevedo
2019/10/30 Re: [Rdkit-discuss] 2019.09.1 RDKit Release Francois Berenger
2019/10/29 Re: [Rdkit-discuss] how to set the stereochemistry of a molecule Greg Landrum
2019/10/29 Re: [Rdkit-discuss] Stereochemistry in rdkit Greg Landrum
2019/10/29 Re: [Rdkit-discuss] how to set the stereochemistry of a molecule Hongbin Yang
2019/10/29 [Rdkit-discuss] how to set the stereochemistry of a molecule Alfredo Quevedo
2019/10/29 [Rdkit-discuss] How to set stereochemistry of a molecule Alfredo Quevedo
2019/10/29 [Rdkit-discuss] Stereochemistry in rdkit Lukas Pravda
2019/10/25 Re: [Rdkit-discuss] 2019.09.1 RDKit Release Greg Landrum
2019/10/25 Re: [Rdkit-discuss] 2019.09.1 RDKit Release Greg Landrum
2019/10/25 Re: [Rdkit-discuss] 2019.09.1 RDKit Release Hongbin Yang
2019/10/25 [Rdkit-discuss] 2019.09.1 RDKit Release Greg Landrum
2019/10/24 Re: [Rdkit-discuss] parsing reactions for reactants, agents, products Benjamin Datko
2019/10/23 Re: [Rdkit-discuss] Problem with getting hybridization from mol object Greg Landrum
2019/10/23 Re: [Rdkit-discuss] Getting 3d coordinates from mol object Navid Shervani-Tabar
2019/10/23 [Rdkit-discuss] Getting 3d coordinates from mol object Navid Shervani-Tabar
2019/10/23 Re: [Rdkit-discuss] Problem with getting hybridization from mol object Navid Shervani-Tabar
2019/10/23 Re: [Rdkit-discuss] Problem with getting hybridization from mol object Greg Landrum
2019/10/23 Re: [Rdkit-discuss] Problem with getting hybridization from mol object Navid Shervani-Tabar
2019/10/22 Re: [Rdkit-discuss] parsing reactions for reactants, agents, products Greg Landrum
2019/10/22 Re: [Rdkit-discuss] Problem with getting hybridization from mol object Dan Nealschneider
2019/10/22 [Rdkit-discuss] Problem with getting hybridization from mol object Navid Shervani-Tabar
2019/10/22 Re: [Rdkit-discuss] parsing reactions for reactants, agents, products Benjamin Datko
2019/10/21 Re: [Rdkit-discuss] parsing reactions for reactants, agents, products Hongbin Yang
2019/10/21 [Rdkit-discuss] parsing reactions for reactants, agents, products Benjamin Datko
2019/10/17 [Rdkit-discuss] Beta of the 2019.09 release available Greg Landrum
2019/10/17 Re: [Rdkit-discuss] AlignMol and GetBestRMS Paolo Tosco
2019/10/17 Re: [Rdkit-discuss] AlignMol and GetBestRMS Peter S. Shenkin
2019/10/17 Re: [Rdkit-discuss] AlignMol and GetBestRMS Peter S. Shenkin
2019/10/17 Re: [Rdkit-discuss] AlignMol and GetBestRMS Omar H94
2019/10/17 [Rdkit-discuss] AlignMol and GetBestRMS Stamatia Zavitsanou
2019/10/16 Re: [Rdkit-discuss] missing MolFromSmiles error output in Jupyter Greg Landrum
2019/10/16 Re: [Rdkit-discuss] missing MolFromSmiles error output in Jupyter Dmitri Maziuk via Rdkit-discuss
2019/10/16 Re: [Rdkit-discuss] Setting atom type Luan Carvalho Martins
2019/10/16 Re: [Rdkit-discuss] Setting atom type Paolo Tosco
2019/10/16 [Rdkit-discuss] Setting atom type Luan Carvalho Martins
2019/10/16 Re: [Rdkit-discuss] identify and setformal charge of carboxylic acid Paolo Tosco
2019/10/16 Re: [Rdkit-discuss] missing MolFromSmiles error output in Jupyter Andrew Dalke
2019/10/16 [Rdkit-discuss] identify and setformal charge of carboxylic acid Jorgen Simonsen
2019/10/16 Re: [Rdkit-discuss] missing MolFromSmiles error output in Jupyter Téletchéa Stéphane
2019/10/16 [Rdkit-discuss] missing MolFromSmiles error output in Jupyter Andrew Dalke
2019/10/15 Re: [Rdkit-discuss] SDMolSupplier, next() Greg Landrum
2019/10/15 Re: [Rdkit-discuss] SDMolSupplier, next() Paolo Tosco
2019/10/15 [Rdkit-discuss] SDMolSupplier, next() Jean-Marc Nuzillard
2019/10/15 Re: [Rdkit-discuss] RDKit Num Rotors descriptors? Geoffrey Hutchison
2019/10/15 Re: [Rdkit-discuss] RDKit Num Rotors descriptors? Ivan Tubert-Brohman
2019/10/15 Re: [Rdkit-discuss] RDKit Num Rotors descriptors? Ivan Tubert-Brohman
2019/10/15 [Rdkit-discuss] RDKit Num Rotors descriptors? Geoffrey Hutchison
2019/10/12 Re: [Rdkit-discuss] Compatibility with pylint in vscode Hongbin Yang
2019/10/11 Re: [Rdkit-discuss] Compatibility with pylint in vscode Paolo Tosco
2019/10/11 [Rdkit-discuss] Compatibility with pylint in vscode Hongbin Yang
2019/10/10 Re: [Rdkit-discuss] Require your help on 'Weights' syntax Greg Landrum
2019/10/10 [Rdkit-discuss] Require your help on 'Weights' syntax Yurie Kim
2019/10/09 Re: [Rdkit-discuss] distinguishing macrocyclic molecules Greg Landrum
2019/10/09 Re: [Rdkit-discuss] Inchi which flavour?? Mike Mazanetz
2019/10/09 Re: [Rdkit-discuss] Inchi which flavour?? Paolo Tosco
2019/10/09 Re: [Rdkit-discuss] Inchi which flavour?? Paolo Tosco
2019/10/09 Re: [Rdkit-discuss] Inchi which flavour?? Mike Mazanetz
2019/10/09 Re: [Rdkit-discuss] distinguishing macrocyclic molecules Ivan Tubert-Brohman
2019/10/09 Re: [Rdkit-discuss] distinguishing macrocyclic molecules David Cosgrove
2019/10/09 Re: [Rdkit-discuss] Inchi which flavour?? Scalfani, Vincent
2019/10/09 Re: [Rdkit-discuss] distinguishing macrocyclic molecules Ivan Tubert-Brohman
2019/10/09 Re: [Rdkit-discuss] distinguishing macrocyclic molecules Omar H94
2019/10/09 [Rdkit-discuss] distinguishing macrocyclic molecules Thomas Evangelidis
2019/10/09 Re: [Rdkit-discuss] Inchi which flavour?? Maciek Wójcikowski
2019/10/08 Re: [Rdkit-discuss] Inchi which flavour?? Greg Landrum
2019/10/08 [Rdkit-discuss] change SMILES based on charge state of molecule Jorgen Simonsen
2019/10/08 Re: [Rdkit-discuss] regarding hydrogens from SMILES Jorgen Simonsen
2019/10/08 Re: [Rdkit-discuss] regarding hydrogens from SMILES Sereina
2019/10/08 [Rdkit-discuss] Inchi which flavour?? mikem
2019/10/08 Re: [Rdkit-discuss] regarding hydrogens from SMILES Paolo Tosco
2019/10/08 Re: [Rdkit-discuss] regarding hydrogens from SMILES Jorgen Simonsen
2019/10/08 Re: [Rdkit-discuss] regarding hydrogens from SMILES Paolo Tosco
2019/10/08 [Rdkit-discuss] regarding hydrogens from SMILES Jorgen Simonsen
2019/10/07 Re: [Rdkit-discuss] Get full matrix from GetEuclideanDistMat Greg Landrum
2019/10/07 Re: [Rdkit-discuss] how to handle metallocenes? mikem
2019/10/07 Re: [Rdkit-discuss] how to handle metallocenes? Michal Krompiec
2019/10/07 Re: [Rdkit-discuss] how to handle metallocenes? Greg Landrum
2019/10/07 [Rdkit-discuss] how to handle metallocenes? Mike Mazanetz
2019/10/07 Re: [Rdkit-discuss] Saving chains from PDB file Chris Swain via Rdkit-discuss
2019/10/07 Re: [Rdkit-discuss] Saving chains from PDB file Maciek Wójcikowski
2019/10/07 Re: [Rdkit-discuss] Saving chains from PDB file Téletchéa Stéphane
2019/10/06 Re: [Rdkit-discuss] Capturing offending atom in error message Greg Landrum
2019/10/06 Re: [Rdkit-discuss] how to handle a chiral flag failure Greg Landrum
2019/10/05 Re: [Rdkit-discuss] Saving chains from PDB file Dimitri Maziuk via Rdkit-discuss
2019/10/05 Re: [Rdkit-discuss] Saving chains from PDB file Chris Swain via Rdkit-discuss
2019/10/05 Re: [Rdkit-discuss] Saving chains from PDB file Maciek Wójcikowski
2019/10/05 Re: [Rdkit-discuss] Saving chains from PDB file Paolo Tosco
2019/10/05 [Rdkit-discuss] Saving chains from PDB file Chris Swain via Rdkit-discuss
2019/10/04 [Rdkit-discuss] how to handle a chiral flag failure Mike Mazanetz
2019/10/04 Re: [Rdkit-discuss] Capturing offending atom in error message Jan Halborg Jensen
2019/10/04 Re: [Rdkit-discuss] SubstructMatch of identical Mols returns different results Ondrej Gutten via Rdkit-discuss
2019/10/04 [Rdkit-discuss] Capturing offending atom in error message Chaya Stern
2019/10/04 [Rdkit-discuss] Get full matrix from GetEuclideanDistMat Lorenzo Fabbri via Rdkit-discuss
2019/10/03 Re: [Rdkit-discuss] Boc Deprotection Hongbin Yang
2019/10/03 Re: [Rdkit-discuss] Boc Deprotection Sean Stromberg
2019/10/03 Re: [Rdkit-discuss] SubstructMatch of identical Mols returns different results Andrew Dalke
2019/10/03 [Rdkit-discuss] SubstructMatch of identical Mols returns different results Ondrej Gutten via Rdkit-discuss
2019/10/03 Re: [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files Mike Mazanetz
2019/10/02 Re: [Rdkit-discuss] Boc Deprotection Hongbin Yang
2019/10/02 [Rdkit-discuss] Boc Deprotection Sean Stromberg
2019/10/02 Re: [Rdkit-discuss] Issue with SmilesMolSupplier using FreeSolv data Greg Landrum
2019/10/01 [Rdkit-discuss] Issue with SmilesMolSupplier using FreeSolv data Guillaume GODIN
2019/09/30 [Rdkit-discuss] I updated the rdkit brew install recipe Francois Berenger
2019/09/27 Re: [Rdkit-discuss] Issue with Chirality Guillaume GODIN
2019/09/27 Re: [Rdkit-discuss] Issue with Chirality Greg Landrum
2019/09/27 Re: [Rdkit-discuss] AssignStereochemistry confusion Greg Landrum
2019/09/27 Re: [Rdkit-discuss] AssignStereochemistry confusion Zoltan Takacs
2019/09/27 Re: [Rdkit-discuss] Issue with Chirality Dan Nealschneider
2019/09/27 Re: [Rdkit-discuss] AssignStereochemistry confusion Dan Nealschneider
2019/09/26 Re: [Rdkit-discuss] Bug in Chem.SetDihedralDeg ? Paolo Tosco
2019/09/26 [Rdkit-discuss] Bug in Chem.SetDihedralDeg ? thomas.fox
2019/09/25 Re: [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files Lukas Pravda
2019/09/25 Re: [Rdkit-discuss] Fwd: sending warnings to stderr/stdout to files Brian Lee