rdkit-discuss
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Re: [Rdkit-discuss] RDKit_minimal.js running out of memory
Ádám Baróthi
[Rdkit-discuss] Dask + Rdkit Use Cases
Oren Herschander
Re: [Rdkit-discuss] Dask + Rdkit Use Cases
Francois Berenger
Re: [Rdkit-discuss] Dask + Rdkit Use Cases
Oren Herschander
[Rdkit-discuss] RunReactants and chirality?
James Wallace
Re: [Rdkit-discuss] RunReactants and chirality?
Wim Dehaen
Re: [Rdkit-discuss] RunReactants and chirality?
James Wallace
Re: [Rdkit-discuss] RunReactants and chirality?
James Wallace
[Rdkit-discuss] TFD and RMSD for macrocycles
mix_of_reasons via Rdkit-discuss
Re: [Rdkit-discuss] TFD and RMSD for macrocycles
Sereina Riniker
[Rdkit-discuss] Reading an SDF/Mol without shuffling the original coordinates
Gianmarco Ghiandoni
Re: [Rdkit-discuss] Reading an SDF/Mol without shuffling the original coordinates
Paolo Tosco
Re: [Rdkit-discuss] Reading an SDF/Mol without shuffling the original coordinates
Gianmarco Ghiandoni
[Rdkit-discuss] rdSubstructLibrary and atom indexes involved in substructure matches
Alexis Parenty
Re: [Rdkit-discuss] rdSubstructLibrary and atom indexes involved in substructure matches
Paolo Tosco
Re: [Rdkit-discuss] rdSubstructLibrary and atom indexes involved in substructure matches
Alexis Parenty
[Rdkit-discuss] Using SmilesMolSuplier with CSV containing quotemarks
James Wallace
Re: [Rdkit-discuss] Using SmilesMolSuplier with CSV containing quotemarks
Greg Landrum
Re: [Rdkit-discuss] Using SmilesMolSuplier with CSV containing quotemarks
James Wallace
Re: [Rdkit-discuss] Using SmilesMolSuplier with CSV containing quotemarks
Tim Dudgeon
Re: [Rdkit-discuss] Using SmilesMolSuplier with CSV containing quotemarks
James Wallace
[Rdkit-discuss] HasSubstructMatch method with useChirality argument
Alexis Parenty
Re: [Rdkit-discuss] HasSubstructMatch method with useChirality argument
Shani Zev
Re: [Rdkit-discuss] HasSubstructMatch method with useChirality argument
Alexis Parenty
Re: [Rdkit-discuss] HasSubstructMatch method with useChirality argument
Paolo Tosco
Re: [Rdkit-discuss] HasSubstructMatch method with useChirality argument
Alexis Parenty
[Rdkit-discuss] draw molecule question(append two questions)
hwang929
[Rdkit-discuss] Problems building from source
Tim Dudgeon
Re: [Rdkit-discuss] Problems building from source
Greg Landrum
Re: [Rdkit-discuss] Problems building from source
Greg Landrum
[Rdkit-discuss] Detecting non-discrete molecules
Tim Dudgeon
[Rdkit-discuss] Query on a failed molecule from SureChEMBL
Lewis Martin
Re: [Rdkit-discuss] Query on a failed molecule from SureChEMBL
Greg Landrum
Re: [Rdkit-discuss] Query on a failed molecule from SureChEMBL
Lewis Martin
Re: [Rdkit-discuss] Query on a failed molecule from SureChEMBL
Nicolas Bosc
Re: [Rdkit-discuss] Query on a failed molecule from SureChEMBL
Eloy Félix
[Rdkit-discuss] Problems minimising
Tim Dudgeon
Re: [Rdkit-discuss] Problems minimising
Tim Dudgeon
[Rdkit-discuss] invalid CTAB substructure query with PostgreSQL cartridge
Susan Leung
Re: [Rdkit-discuss] invalid CTAB substructure query with PostgreSQL cartridge
Paolo Tosco
Re: [Rdkit-discuss] invalid CTAB substructure query with PostgreSQL cartridge
Greg Landrum
Re: [Rdkit-discuss] invalid CTAB substructure query with PostgreSQL cartridge
Susan Leung
[Rdkit-discuss] generating smiles using RDKit
Gyro Funch
Re: [Rdkit-discuss] generating smiles using RDKit
Jan Halborg Jensen
Re: [Rdkit-discuss] generating smiles using RDKit
Gyro Funch
Re: [Rdkit-discuss] generating smiles using RDKit
Wim Dehaen
Re: [Rdkit-discuss] generating smiles using RDKit
Gyro Funch
Re: [Rdkit-discuss] generating smiles using RDKit
Andrew Dalke
Re: [Rdkit-discuss] generating smiles using RDKit
Gyro Funch
Re: [Rdkit-discuss] generating smiles using RDKit
Wim Dehaen
Re: [Rdkit-discuss] generating smiles using RDKit
Jean-Marc Nuzillard
[Rdkit-discuss] Example cython project?
Eric Jonas
[Rdkit-discuss] Swig versions
Tim Dudgeon
Re: [Rdkit-discuss] Swig versions
Paolo Tosco
[Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
James Wallace
Re: [Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
Paolo Tosco
Re: [Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
James Wallace
Re: [Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
Wim Dehaen
Re: [Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
Greg Landrum
Re: [Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
James Wallace
[Rdkit-discuss] Hiding/removing specific atoms in a RDKit molecule
Gianmarco Ghiandoni
Re: [Rdkit-discuss] Hiding/removing specific atoms in a RDKit molecule
Paolo Tosco
Re: [Rdkit-discuss] Hiding/removing specific atoms in a RDKit molecule
Gianmarco Ghiandoni
[Rdkit-discuss] Trouble Running Rdkit Docker Locally
Jessica Heston
Re: [Rdkit-discuss] Trouble Running Rdkit Docker Locally
Greg Landrum
[Rdkit-discuss] Availability of new command line scripts
Manish Sud
[Rdkit-discuss] Programmatic access to MMFF torsion indices and parameters
Lewis Martin
Re: [Rdkit-discuss] Programmatic access to MMFF torsion indices and parameters
Paolo Tosco
[Rdkit-discuss] Aligning results w/query using / within RDKit database cartridge?
Steven M. Muskal
[Rdkit-discuss] Job Openings at Reverie Labs
Hao
[Rdkit-discuss] State of the art for shape alignment
Tim Dudgeon
Re: [Rdkit-discuss] State of the art for shape alignment
Paolo Tosco
Re: [Rdkit-discuss] State of the art for shape alignment
Francois Berenger
Re: [Rdkit-discuss] State of the art for shape alignment
Ling Chan
[Rdkit-discuss] Postdoc position at Duke University
Dr Daniel Reker, D.SC.
[Rdkit-discuss] smiles-mol-smiles roundtrip can change stereochemistry
Ling Chan
Re: [Rdkit-discuss] smiles-mol-smiles roundtrip can change stereochemistry
Ling Chan
Re: [Rdkit-discuss] smiles-mol-smiles roundtrip can change stereochemistry
Ling Chan
[Rdkit-discuss] Reading text records from SDF from gzipped files
Tim Dudgeon
Re: [Rdkit-discuss] Reading text records from SDF from gzipped files
Paolo Tosco
Re: [Rdkit-discuss] Reading text records from SDF from gzipped files
Tim Dudgeon
Re: [Rdkit-discuss] Reading text records from SDF from gzipped files
Andrew Dalke
[Rdkit-discuss] MolToSmiles gives explicit H after ReplaceSubstructs
Ling Chan
Re: [Rdkit-discuss] MolToSmiles gives explicit H after ReplaceSubstructs
Paolo Tosco
Re: [Rdkit-discuss] MolToSmiles gives explicit H after ReplaceSubstructs
Ling Chan
[Rdkit-discuss] GetSubstructMatch bug? + mol depiction issue
Ling Chan
Re: [Rdkit-discuss] GetSubstructMatch bug? + mol depiction issue
Ivan Tubert-Brohman
Re: [Rdkit-discuss] GetSubstructMatch bug? + mol depiction issue
Wim Dehaen
Re: [Rdkit-discuss] GetSubstructMatch bug? + mol depiction issue
Ling Chan
Re: [Rdkit-discuss] GetSubstructMatch bug? + mol depiction issue
Greg Landrum
[Rdkit-discuss] MolToSmiles atom ordering
Ling Chan
Re: [Rdkit-discuss] MolToSmiles atom ordering
Ling Chan
Re: [Rdkit-discuss] MolToSmiles atom ordering
Andrew Dalke
Re: [Rdkit-discuss] MolToSmiles atom ordering
Ling Chan
[Rdkit-discuss] draw molecule question
hwang929
Re: [Rdkit-discuss] draw molecule question
Paolo Tosco
[Rdkit-discuss] draw molecule question
hwang929
[Rdkit-discuss] 2021 RDKit virtual UGM
Gyro Funch
[Rdkit-discuss] File Formats with Partial Charges
Hao
Re: [Rdkit-discuss] File Formats with Partial Charges
Patrick Walters
Re: [Rdkit-discuss] File Formats with Partial Charges
Hao
[Rdkit-discuss] InsertMol() seems to mess up the molecule
Tim Dudgeon
Re: [Rdkit-discuss] InsertMol() seems to mess up the molecule
Paolo Tosco
Re: [Rdkit-discuss] InsertMol() seems to mess up the molecule
Tim Dudgeon
[Rdkit-discuss] MMFF94 symbolic atom types
Hiemer, Stefan
Re: [Rdkit-discuss] MMFF94 symbolic atom types
Omar H94
Re: [Rdkit-discuss] MMFF94 symbolic atom types
Hiemer, Stefan
Re: [Rdkit-discuss] MMFF94 symbolic atom types
Paolo Tosco
Re: [Rdkit-discuss] MMFF94 symbolic atom types
Hiemer, Stefan
[Rdkit-discuss] MolToSmiles
Ling Chan
Re: [Rdkit-discuss] MolToSmiles
Andrew Dalke
[Rdkit-discuss] Removing Hs bonded to sp3 carbons
Alfredo Quevedo
Re: [Rdkit-discuss] Removing Hs bonded to sp3 carbons
Tim Dudgeon
Re: [Rdkit-discuss] Removing Hs bonded to sp3 carbons
Paolo Tosco
[Rdkit-discuss] Trying to repeat Greg's C++ blog example
Markus Metz
Re: [Rdkit-discuss] Trying to repeat Greg's C++ blog example
Markus Metz
[Rdkit-discuss] 2D Pharmacophore fingerprints slow or stuck
Anthony Nash
Re: [Rdkit-discuss] 2D Pharmacophore fingerprints slow or stuck
Greg Landrum
[Rdkit-discuss] Drawing molecules from .smiles or from .sdf file
Ahmed Almuntaser
Re: [Rdkit-discuss] Drawing molecules from .smiles or from .sdf file
Stéphane Téletchéa
[Rdkit-discuss] Issue building RDKit from source with Conda
Gonzalo Colmenarejo
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Greg Landrum
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Greg Landrum
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Gonzalo Colmenarejo
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Gonzalo Colmenarejo
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Gonzalo Colmenarejo
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Greg Landrum
[Rdkit-discuss] Beta of 2021.09.1 release available.
Greg Landrum
Re: [Rdkit-discuss] Beta of 2021.09.1 release available.
Eric Jonas
Re: [Rdkit-discuss] Beta of 2021.09.1 release available.
Greg Landrum
[Rdkit-discuss] What is the most efficient way to check for exact match with RDKit?
theozh
Re: [Rdkit-discuss] What is the most efficient way to check for exact match with RDKit?
Giovanni Tricarico
Re: [Rdkit-discuss] What is the most efficient way to check for exact match with RDKit?
theozh
Re: [Rdkit-discuss] What is the most efficient way to check for exact match with RDKit?
Giovanni Tricarico
Re: [Rdkit-discuss] What is the most efficient way to check for exact match with RDKit?
Nils Weskamp
[Rdkit-discuss] using GetNumConjGrps and similar functions
German Barcenas
Re: [Rdkit-discuss] using GetNumConjGrps and similar functions
Ivan Tubert-Brohman
[Rdkit-discuss] SVG depiction with fonts?
Geoffrey Hutchison
Re: [Rdkit-discuss] SVG depiction with fonts?
Greg Landrum
Re: [Rdkit-discuss] SVG depiction with fonts?
Geoffrey Hutchison
Re: [Rdkit-discuss] SVG depiction with fonts?
Greg Landrum
[Rdkit-discuss] FindMolChiralCenters finds centers in achiral bicyclo systems
Murphy, Sean via Rdkit-discuss
[Rdkit-discuss] MFP question about similar substructures and feature reduction
Natasha Gupta
Re: [Rdkit-discuss] MFP question about similar substructures and feature reduction
Rafael L via Rdkit-discuss
Re: [Rdkit-discuss] MFP question about similar substructures and feature reduction
Rajarshi Guha
Re: [Rdkit-discuss] MFP question about similar substructures and feature reduction
Natasha Gupta
[Rdkit-discuss] validating stereochemistry
Tim Dudgeon
Re: [Rdkit-discuss] validating stereochemistry
Brian Cole
Re: [Rdkit-discuss] validating stereochemistry
Tim Dudgeon
Re: [Rdkit-discuss] validating stereochemistry
Giovanni Tricarico
[Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Lewis Martin
Re: [Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Francois Berenger
Re: [Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Lewis Martin
Re: [Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Maciek Wójcikowski
Re: [Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Francois Berenger
Re: [Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Paul Emsley
[Rdkit-discuss] Taylor-Butina clustering: cut-off
Francesca Magarotto - francesca.magarot...@studio.unibo.it
[Rdkit-discuss] Count-based fingerprints of molecules with and without starred atoms
Gianmarco Ghiandoni
Re: [Rdkit-discuss] Count-based fingerprints of molecules with and without starred atoms
Stephen Roughley via Rdkit-discuss
[Rdkit-discuss] sanitize mol fail
Eduardo Mayo
[Rdkit-discuss] how to make a database fingerprint
Giovanni Tricarico
Re: [Rdkit-discuss] how to make a database fingerprint
Patrick Walters
Re: [Rdkit-discuss] how to make a database fingerprint
Rajarshi Guha
Re: [Rdkit-discuss] how to make a database fingerprint
Giovanni Tricarico
[Rdkit-discuss] hierarchical clustering with rdkit.ML.Cluster.Murtagh - how to cut at a specified distance?
Giovanni Tricarico
[Rdkit-discuss] Reaction SMARTS ring properties
Mark Mackey via Rdkit-discuss
Re: [Rdkit-discuss] Reaction SMARTS ring properties
Greg Landrum
Re: [Rdkit-discuss] Reaction SMARTS ring properties
Mark Mackey via Rdkit-discuss
[Rdkit-discuss] SMILES from sdf file
Anthony Nash
Re: [Rdkit-discuss] SMILES from sdf file
Patrick Walters
Re: [Rdkit-discuss] SMILES from sdf file
Anthony Nash
Re: [Rdkit-discuss] SMILES from sdf file
Nicolas Bosc
[Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Alexis Parenty
Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Paolo Tosco
Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Alexis Parenty
Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Paolo Tosco
Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Paolo Tosco
Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Alexis Parenty
[Rdkit-discuss] 2dpharmacophores
Chris Swain via Rdkit-discuss
[Rdkit-discuss] 2dpharmacophores
Chris Swain via Rdkit-discuss
Re: [Rdkit-discuss] 2dpharmacophores
Pavel Polishchuk
[Rdkit-discuss] Draw molecule without wedge bonds (i.e no wedge bonds should be seen in the sag image)
Zoltan Takacs
Re: [Rdkit-discuss] Draw molecule without wedge bonds (i.e no wedge bonds should be seen in the sag image)
Paolo Tosco
Re: [Rdkit-discuss] Draw molecule without wedge bonds (i.e no wedge bonds should be seen in the sag image)
Zoltan Takacs
[Rdkit-discuss] Rdkit SubshapeAligner Module Not Returning Any Alignments
Serena G Debesai
[Rdkit-discuss] 2D drawing with explicit hydrogens only
Neale, Christopher Andrew via Rdkit-discuss
[Rdkit-discuss] Generating 3D molecules for docking
Francesca Magarotto - francesca.magarot...@studio.unibo.it
Re: [Rdkit-discuss] Generating 3D molecules for docking
gyro funch
Re: [Rdkit-discuss] Generating 3D molecules for docking
Gustavo Seabra
Re: [Rdkit-discuss] Generating 3D molecules for docking
Francesca Magarotto - francesca.magarot...@studio.unibo.it
[Rdkit-discuss] I: Generating 3D molecules for docking
Francesca Magarotto - francesca.magarot...@studio.unibo.it
Re: [Rdkit-discuss] Generating 3D molecules for docking
Rocco Meli
[Rdkit-discuss] R: Generating 3D molecules for docking
Francesca Magarotto - francesca.magarot...@studio.unibo.it
[Rdkit-discuss] Does input format matter?
topgunhaides
Re: [Rdkit-discuss] Does input format matter?
Greg Landrum
Re: [Rdkit-discuss] Does input format matter?
Greg Landrum
[Rdkit-discuss] How to Change an atom to an Atomatic one?
?????? via Rdkit-discuss
[Rdkit-discuss] Generating images
Francesca Magarotto - francesca.magarot...@studio.unibo.it
Re: [Rdkit-discuss] Generating images
Paolo Tosco
[Rdkit-discuss] Maximum Common Substructure using SMARTS
Gustavo Seabra
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