Messages by Date
-
2022/01/25
Re: [Rdkit-discuss] RDKit_minimal.js running out of memory
Ádám Baróthi
-
2022/01/25
Re: [Rdkit-discuss] Dask + Rdkit Use Cases
Francois Berenger
-
2022/01/25
Re: [Rdkit-discuss] RDKit_minimal.js running out of memory
David Cosgrove
-
2022/01/25
[Rdkit-discuss] RDKit_minimal.js running out of memory
Ádám Baróthi
-
2022/01/24
[Rdkit-discuss] Dask + Rdkit Use Cases
Oren Herschander
-
2022/01/24
Re: [Rdkit-discuss] RunReactants and chirality?
James Wallace
-
2022/01/24
Re: [Rdkit-discuss] RunReactants and chirality?
James Wallace
-
2022/01/24
Re: [Rdkit-discuss] RunReactants and chirality?
Wim Dehaen
-
2022/01/24
[Rdkit-discuss] RunReactants and chirality?
James Wallace
-
2022/01/19
Re: [Rdkit-discuss] TFD and RMSD for macrocycles
Sereina Riniker
-
2022/01/19
[Rdkit-discuss] TFD and RMSD for macrocycles
mix_of_reasons via Rdkit-discuss
-
2022/01/14
Re: [Rdkit-discuss] rdSubstructLibrary and atom indexes involved in substructure matches
Alexis Parenty
-
2022/01/13
Re: [Rdkit-discuss] Reading an SDF/Mol without shuffling the original coordinates
Gianmarco Ghiandoni
-
2022/01/13
Re: [Rdkit-discuss] Reading an SDF/Mol without shuffling the original coordinates
Paolo Tosco
-
2022/01/13
[Rdkit-discuss] Reading an SDF/Mol without shuffling the original coordinates
Gianmarco Ghiandoni
-
2022/01/12
Re: [Rdkit-discuss] rdSubstructLibrary and atom indexes involved in substructure matches
Paolo Tosco
-
2022/01/12
[Rdkit-discuss] rdSubstructLibrary and atom indexes involved in substructure matches
Alexis Parenty
-
2022/01/10
Re: [Rdkit-discuss] Using SmilesMolSuplier with CSV containing quotemarks
James Wallace
-
2022/01/10
Re: [Rdkit-discuss] Using SmilesMolSuplier with CSV containing quotemarks
Tim Dudgeon
-
2022/01/10
Re: [Rdkit-discuss] Using SmilesMolSuplier with CSV containing quotemarks
James Wallace
-
2022/01/10
Re: [Rdkit-discuss] Using SmilesMolSuplier with CSV containing quotemarks
Greg Landrum
-
2022/01/10
[Rdkit-discuss] Using SmilesMolSuplier with CSV containing quotemarks
James Wallace
-
2022/01/04
Re: [Rdkit-discuss] HasSubstructMatch method with useChirality argument
Alexis Parenty
-
2022/01/04
Re: [Rdkit-discuss] HasSubstructMatch method with useChirality argument
Paolo Tosco
-
2022/01/04
Re: [Rdkit-discuss] HasSubstructMatch method with useChirality argument
Alexis Parenty
-
2022/01/04
Re: [Rdkit-discuss] HasSubstructMatch method with useChirality argument
Shani Zev
-
2022/01/04
[Rdkit-discuss] HasSubstructMatch method with useChirality argument
Alexis Parenty
-
2021/12/23
[Rdkit-discuss] draw molecule question(append two questions)
hwang929
-
2021/12/23
[Rdkit-discuss] draw molecule question
hwang929
-
2021/12/22
Re: [Rdkit-discuss] generating smiles using RDKit
Jean-Marc Nuzillard
-
2021/12/21
Re: [Rdkit-discuss] Problems building from source
Greg Landrum
-
2021/12/20
Re: [Rdkit-discuss] Problems building from source
Greg Landrum
-
2021/12/20
[Rdkit-discuss] Problems building from source
Tim Dudgeon
-
2021/12/18
[Rdkit-discuss] Detecting non-discrete molecules
Tim Dudgeon
-
2021/12/16
Re: [Rdkit-discuss] Query on a failed molecule from SureChEMBL
Eloy Félix
-
2021/12/16
Re: [Rdkit-discuss] Query on a failed molecule from SureChEMBL
Nicolas Bosc
-
2021/12/15
Re: [Rdkit-discuss] Query on a failed molecule from SureChEMBL
Lewis Martin
-
2021/12/14
Re: [Rdkit-discuss] Query on a failed molecule from SureChEMBL
Greg Landrum
-
2021/12/14
[Rdkit-discuss] Query on a failed molecule from SureChEMBL
Lewis Martin
-
2021/12/14
Re: [Rdkit-discuss] Problems minimising
Tim Dudgeon
-
2021/12/14
[Rdkit-discuss] Problems minimising
Tim Dudgeon
-
2021/12/10
Re: [Rdkit-discuss] invalid CTAB substructure query with PostgreSQL cartridge
Susan Leung
-
2021/12/10
Re: [Rdkit-discuss] invalid CTAB substructure query with PostgreSQL cartridge
Greg Landrum
-
2021/12/09
Re: [Rdkit-discuss] invalid CTAB substructure query with PostgreSQL cartridge
Paolo Tosco
-
2021/12/09
[Rdkit-discuss] invalid CTAB substructure query with PostgreSQL cartridge
Susan Leung
-
2021/12/08
Re: [Rdkit-discuss] generating smiles using RDKit
Wim Dehaen
-
2021/12/08
Re: [Rdkit-discuss] generating smiles using RDKit
Gyro Funch
-
2021/12/08
Re: [Rdkit-discuss] generating smiles using RDKit
Andrew Dalke
-
2021/12/08
Re: [Rdkit-discuss] generating smiles using RDKit
Gyro Funch
-
2021/12/08
Re: [Rdkit-discuss] generating smiles using RDKit
Wim Dehaen
-
2021/12/08
Re: [Rdkit-discuss] generating smiles using RDKit
Jan Halborg Jensen
-
2021/12/08
Re: [Rdkit-discuss] generating smiles using RDKit
Gyro Funch
-
2021/12/08
[Rdkit-discuss] generating smiles using RDKit
Gyro Funch
-
2021/12/06
[Rdkit-discuss] Example cython project?
Eric Jonas
-
2021/12/06
Re: [Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
James Wallace
-
2021/12/05
Re: [Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
Greg Landrum
-
2021/12/05
Re: [Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
Wim Dehaen
-
2021/12/05
Re: [Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
James Wallace
-
2021/12/05
Re: [Rdkit-discuss] Swig versions
Paolo Tosco
-
2021/12/05
[Rdkit-discuss] Swig versions
Tim Dudgeon
-
2021/12/03
Re: [Rdkit-discuss] Hiding/removing specific atoms in a RDKit molecule
Gianmarco Ghiandoni
-
2021/12/02
Re: [Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
Paolo Tosco
-
2021/12/02
Re: [Rdkit-discuss] Hiding/removing specific atoms in a RDKit molecule
Paolo Tosco
-
2021/12/02
[Rdkit-discuss] Using EnumerateLibraryFromReaction without fragmenting reactants
James Wallace
-
2021/12/02
[Rdkit-discuss] Hiding/removing specific atoms in a RDKit molecule
Gianmarco Ghiandoni
-
2021/11/30
Re: [Rdkit-discuss] Trouble Running Rdkit Docker Locally
Greg Landrum
-
2021/11/29
[Rdkit-discuss] Trouble Running Rdkit Docker Locally
Jessica Heston
-
2021/11/21
Re: [Rdkit-discuss] Programmatic access to MMFF torsion indices and parameters
Paolo Tosco
-
2021/11/20
[Rdkit-discuss] Availability of new command line scripts
Manish Sud
-
2021/11/19
[Rdkit-discuss] Programmatic access to MMFF torsion indices and parameters
Lewis Martin
-
2021/11/17
[Rdkit-discuss] Aligning results w/query using / within RDKit database cartridge?
Steven M. Muskal
-
2021/11/16
[Rdkit-discuss] Job Openings at Reverie Labs
Hao
-
2021/11/12
Re: [Rdkit-discuss] State of the art for shape alignment
Ling Chan
-
2021/11/11
Re: [Rdkit-discuss] State of the art for shape alignment
Francois Berenger
-
2021/11/11
Re: [Rdkit-discuss] State of the art for shape alignment
Paolo Tosco
-
2021/11/11
[Rdkit-discuss] State of the art for shape alignment
Tim Dudgeon
-
2021/11/09
[Rdkit-discuss] Postdoc position at Duke University
Dr Daniel Reker, D.SC.
-
2021/11/06
Re: [Rdkit-discuss] smiles-mol-smiles roundtrip can change stereochemistry
Ling Chan
-
2021/11/06
Re: [Rdkit-discuss] smiles-mol-smiles roundtrip can change stereochemistry
Ling Chan
-
2021/11/06
[Rdkit-discuss] smiles-mol-smiles roundtrip can change stereochemistry
Ling Chan
-
2021/11/05
Re: [Rdkit-discuss] MolToSmiles gives explicit H after ReplaceSubstructs
Ling Chan
-
2021/11/05
Re: [Rdkit-discuss] GetSubstructMatch bug? + mol depiction issue
Ling Chan
-
2021/11/05
Re: [Rdkit-discuss] MolToSmiles gives explicit H after ReplaceSubstructs
Paolo Tosco
-
2021/11/04
Re: [Rdkit-discuss] GetSubstructMatch bug? + mol depiction issue
Greg Landrum
-
2021/11/04
Re: [Rdkit-discuss] GetSubstructMatch bug? + mol depiction issue
Wim Dehaen
-
2021/11/04
Re: [Rdkit-discuss] GetSubstructMatch bug? + mol depiction issue
Ivan Tubert-Brohman
-
2021/11/04
Re: [Rdkit-discuss] Reading text records from SDF from gzipped files
Andrew Dalke
-
2021/11/04
Re: [Rdkit-discuss] Reading text records from SDF from gzipped files
Tim Dudgeon
-
2021/11/04
Re: [Rdkit-discuss] Reading text records from SDF from gzipped files
Paolo Tosco
-
2021/11/04
[Rdkit-discuss] Reading text records from SDF from gzipped files
Tim Dudgeon
-
2021/11/03
[Rdkit-discuss] MolToSmiles gives explicit H after ReplaceSubstructs
Ling Chan
-
2021/11/03
[Rdkit-discuss] GetSubstructMatch bug? + mol depiction issue
Ling Chan
-
2021/11/03
Re: [Rdkit-discuss] MolToSmiles atom ordering
Ling Chan
-
2021/11/02
Re: [Rdkit-discuss] MolToSmiles atom ordering
Andrew Dalke
-
2021/11/02
Re: [Rdkit-discuss] MolToSmiles atom ordering
Ling Chan
-
2021/11/02
[Rdkit-discuss] MolToSmiles atom ordering
Ling Chan
-
2021/10/28
Re: [Rdkit-discuss] draw molecule question
Paolo Tosco
-
2021/10/28
[Rdkit-discuss] draw molecule question
hwang929
-
2021/10/27
[Rdkit-discuss] 2021 RDKit virtual UGM
Gyro Funch
-
2021/10/27
Re: [Rdkit-discuss] File Formats with Partial Charges
Hao
-
2021/10/27
Re: [Rdkit-discuss] File Formats with Partial Charges
Patrick Walters
-
2021/10/27
[Rdkit-discuss] File Formats with Partial Charges
Hao
-
2021/10/25
Re: [Rdkit-discuss] InsertMol() seems to mess up the molecule
Tim Dudgeon
-
2021/10/25
Re: [Rdkit-discuss] InsertMol() seems to mess up the molecule
Paolo Tosco
-
2021/10/25
[Rdkit-discuss] InsertMol() seems to mess up the molecule
Tim Dudgeon
-
2021/10/24
Re: [Rdkit-discuss] MMFF94 symbolic atom types
Hiemer, Stefan
-
2021/10/24
Re: [Rdkit-discuss] MMFF94 symbolic atom types
Paolo Tosco
-
2021/10/24
Re: [Rdkit-discuss] Removing Hs bonded to sp3 carbons
Paolo Tosco
-
2021/10/23
Re: [Rdkit-discuss] Removing Hs bonded to sp3 carbons
Tim Dudgeon
-
2021/10/22
Re: [Rdkit-discuss] MMFF94 symbolic atom types
Hiemer, Stefan
-
2021/10/22
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Greg Landrum
-
2021/10/22
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Gonzalo Colmenarejo
-
2021/10/21
Re: [Rdkit-discuss] MMFF94 symbolic atom types
Omar H94
-
2021/10/21
[Rdkit-discuss] MMFF94 symbolic atom types
Hiemer, Stefan
-
2021/10/21
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Gonzalo Colmenarejo
-
2021/10/21
Re: [Rdkit-discuss] MolToSmiles
Andrew Dalke
-
2021/10/20
[Rdkit-discuss] MolToSmiles
Ling Chan
-
2021/10/19
[Rdkit-discuss] Removing Hs bonded to sp3 carbons
Alfredo Quevedo
-
2021/10/19
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Gonzalo Colmenarejo
-
2021/10/18
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Greg Landrum
-
2021/10/14
Re: [Rdkit-discuss] 2D Pharmacophore fingerprints slow or stuck
Greg Landrum
-
2021/10/14
Re: [Rdkit-discuss] Trying to repeat Greg's C++ blog example
Markus Metz
-
2021/10/13
[Rdkit-discuss] Trying to repeat Greg's C++ blog example
Markus Metz
-
2021/10/13
[Rdkit-discuss] 2D Pharmacophore fingerprints slow or stuck
Anthony Nash
-
2021/10/11
Re: [Rdkit-discuss] Drawing molecules from .smiles or from .sdf file
Stéphane Téletchéa
-
2021/10/11
[Rdkit-discuss] Drawing molecules from .smiles or from .sdf file
Ahmed Almuntaser
-
2021/10/09
Re: [Rdkit-discuss] Issue building RDKit from source with Conda
Greg Landrum
-
2021/10/08
Re: [Rdkit-discuss] Beta of 2021.09.1 release available.
Greg Landrum
-
2021/10/08
Re: [Rdkit-discuss] Beta of 2021.09.1 release available.
Eric Jonas
-
2021/10/08
[Rdkit-discuss] Issue building RDKit from source with Conda
Gonzalo Colmenarejo
-
2021/10/08
[Rdkit-discuss] Beta of 2021.09.1 release available.
Greg Landrum
-
2021/10/05
Re: [Rdkit-discuss] What is the most efficient way to check for exact match with RDKit?
Nils Weskamp
-
2021/10/05
Re: [Rdkit-discuss] What is the most efficient way to check for exact match with RDKit?
Giovanni Tricarico
-
2021/10/05
Re: [Rdkit-discuss] What is the most efficient way to check for exact match with RDKit?
theozh
-
2021/10/04
Re: [Rdkit-discuss] SVG depiction with fonts?
Greg Landrum
-
2021/10/04
Re: [Rdkit-discuss] SVG depiction with fonts?
Geoffrey Hutchison
-
2021/09/30
Re: [Rdkit-discuss] SVG depiction with fonts?
Greg Landrum
-
2021/09/30
Re: [Rdkit-discuss] What is the most efficient way to check for exact match with RDKit?
Giovanni Tricarico
-
2021/09/29
[Rdkit-discuss] What is the most efficient way to check for exact match with RDKit?
theozh
-
2021/09/29
Re: [Rdkit-discuss] MFP question about similar substructures and feature reduction
Natasha Gupta
-
2021/09/29
Re: [Rdkit-discuss] MFP question about similar substructures and feature reduction
Rajarshi Guha
-
2021/09/29
Re: [Rdkit-discuss] MFP question about similar substructures and feature reduction
Rafael L via Rdkit-discuss
-
2021/09/28
Re: [Rdkit-discuss] using GetNumConjGrps and similar functions
Ivan Tubert-Brohman
-
2021/09/28
[Rdkit-discuss] using GetNumConjGrps and similar functions
German Barcenas
-
2021/09/28
[Rdkit-discuss] SVG depiction with fonts?
Geoffrey Hutchison
-
2021/09/28
Re: [Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Paul Emsley
-
2021/09/27
[Rdkit-discuss] FindMolChiralCenters finds centers in achiral bicyclo systems
Murphy, Sean via Rdkit-discuss
-
2021/09/27
Re: [Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Francois Berenger
-
2021/09/27
[Rdkit-discuss] MFP question about similar substructures and feature reduction
Natasha Gupta
-
2021/09/27
Re: [Rdkit-discuss] validating stereochemistry
Tim Dudgeon
-
2021/09/27
Re: [Rdkit-discuss] validating stereochemistry
Giovanni Tricarico
-
2021/09/27
Re: [Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Maciek Wójcikowski
-
2021/09/27
Re: [Rdkit-discuss] validating stereochemistry
Brian Cole
-
2021/09/27
[Rdkit-discuss] validating stereochemistry
Tim Dudgeon
-
2021/09/27
Re: [Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Lewis Martin
-
2021/09/27
Re: [Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Francois Berenger
-
2021/09/26
[Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond
Lewis Martin
-
2021/09/24
[Rdkit-discuss] Taylor-Butina clustering: cut-off
Francesca Magarotto - francesca.magarot...@studio.unibo.it
-
2021/09/19
Re: [Rdkit-discuss] Count-based fingerprints of molecules with and without starred atoms
Stephen Roughley via Rdkit-discuss
-
2021/09/19
[Rdkit-discuss] Count-based fingerprints of molecules with and without starred atoms
Gianmarco Ghiandoni
-
2021/09/16
[Rdkit-discuss] sanitize mol fail
Eduardo Mayo
-
2021/09/15
Re: [Rdkit-discuss] how to make a database fingerprint
Giovanni Tricarico
-
2021/09/15
Re: [Rdkit-discuss] how to make a database fingerprint
Rajarshi Guha
-
2021/09/15
Re: [Rdkit-discuss] how to make a database fingerprint
Patrick Walters
-
2021/09/15
[Rdkit-discuss] how to make a database fingerprint
Giovanni Tricarico
-
2021/09/14
Re: [Rdkit-discuss] Reaction SMARTS ring properties
Mark Mackey via Rdkit-discuss
-
2021/09/13
Re: [Rdkit-discuss] Reaction SMARTS ring properties
Greg Landrum
-
2021/09/13
[Rdkit-discuss] Reaction SMARTS ring properties
Mark Mackey via Rdkit-discuss
-
2021/09/13
Re: [Rdkit-discuss] SMILES from sdf file
Nicolas Bosc
-
2021/09/13
Re: [Rdkit-discuss] SMILES from sdf file
Anthony Nash
-
2021/09/12
Re: [Rdkit-discuss] SMILES from sdf file
Patrick Walters
-
2021/09/12
[Rdkit-discuss] SMILES from sdf file
Anthony Nash
-
2021/09/09
Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Alexis Parenty
-
2021/09/09
Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Paolo Tosco
-
2021/09/08
Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Paolo Tosco
-
2021/09/08
Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Alexis Parenty
-
2021/09/08
Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Paolo Tosco
-
2021/09/08
[Rdkit-discuss] Cross platform inconsistency with the Descriptor module
Alexis Parenty
-
2021/08/12
[Rdkit-discuss] 2dpharmacophores
Chris Swain via Rdkit-discuss
-
2021/08/12
Re: [Rdkit-discuss] 2dpharmacophores
Pavel Polishchuk
-
2021/08/12
[Rdkit-discuss] 2dpharmacophores
Chris Swain via Rdkit-discuss
-
2021/08/05
Re: [Rdkit-discuss] Draw molecule without wedge bonds (i.e no wedge bonds should be seen in the sag image)
Zoltan Takacs
-
2021/08/05
Re: [Rdkit-discuss] Draw molecule without wedge bonds (i.e no wedge bonds should be seen in the sag image)
Paolo Tosco
-
2021/08/05
[Rdkit-discuss] Draw molecule without wedge bonds (i.e no wedge bonds should be seen in the sag image)
Zoltan Takacs
-
2021/08/03
Re: [Rdkit-discuss] Does input format matter?
Greg Landrum
-
2021/08/02
[Rdkit-discuss] Rdkit SubshapeAligner Module Not Returning Any Alignments
Serena G Debesai
-
2021/08/01
[Rdkit-discuss] Availability of new command line Psi4 scripts powered by RDKit
Manish Sud
-
2021/07/29
[Rdkit-discuss] 2D drawing with explicit hydrogens only
Neale, Christopher Andrew via Rdkit-discuss
-
2021/07/28
[Rdkit-discuss] R: Generating 3D molecules for docking
Francesca Magarotto - francesca.magarot...@studio.unibo.it
-
2021/07/28
Re: [Rdkit-discuss] Generating 3D molecules for docking
Rocco Meli
-
2021/07/28
[Rdkit-discuss] I: Generating 3D molecules for docking
Francesca Magarotto - francesca.magarot...@studio.unibo.it
-
2021/07/27
Re: [Rdkit-discuss] Generating 3D molecules for docking
Francesca Magarotto - francesca.magarot...@studio.unibo.it
-
2021/07/27
Re: [Rdkit-discuss] Generating 3D molecules for docking
Gustavo Seabra
-
2021/07/27
Re: [Rdkit-discuss] Generating 3D molecules for docking
gyro funch
-
2021/07/27
[Rdkit-discuss] Generating 3D molecules for docking
Francesca Magarotto - francesca.magarot...@studio.unibo.it
-
2021/07/26
Re: [Rdkit-discuss] Using the bitsPerPoint argument of ShapeTanimotoDist
Greg Landrum
-
2021/07/26
Re: [Rdkit-discuss] Does input format matter?
Greg Landrum
-
2021/07/26
Re: [Rdkit-discuss] Maximum Common Substructure using SMARTS
Gustavo Seabra
-
2021/07/26
[Rdkit-discuss] Does input format matter?
topgunhaides
-
2021/07/25
Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations?
Francois Berenger