rdkit-discuss

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2021/07/26 [Rdkit-discuss] Does input format matter? topgunhaides
2021/07/25 Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations? Francois Berenger
2021/07/23 Re: [Rdkit-discuss] Maximum Common Substructure using SMARTS Gustavo Seabra
2021/07/23 Re: [Rdkit-discuss] Maximum Common Substructure using SMARTS Paolo Tosco
2021/07/23 Re: [Rdkit-discuss] Maximum Common Substructure using SMARTS Gustavo Seabra
2021/07/23 [Rdkit-discuss] How to Change an atom to an Atomatic one? ?????? via Rdkit-discuss
2021/07/23 Re: [Rdkit-discuss] Generating images Paolo Tosco
2021/07/23 [Rdkit-discuss] Generating images Francesca Magarotto - francesca.magarot...@studio.unibo.it
2021/07/23 Re: [Rdkit-discuss] Maximum Common Substructure using SMARTS Paolo Tosco
2021/07/23 Re: [Rdkit-discuss] Maximum Common Substructure using SMARTS Andrew Dalke
2021/07/22 Re: [Rdkit-discuss] Maximum Common Substructure using SMARTS Andrew Dalke
2021/07/22 Re: [Rdkit-discuss] Maximum Common Substructure using SMARTS Gustavo Seabra
2021/07/22 Re: [Rdkit-discuss] Maximum Common Substructure using SMARTS Andrew Dalke
2021/07/22 [Rdkit-discuss] Maximum Common Substructure using SMARTS Gustavo Seabra
2021/07/21 [Rdkit-discuss] Using the bitsPerPoint argument of ShapeTanimotoDist Lewis Martin
2021/07/21 [Rdkit-discuss] Question: Explaining bits from Morgan Fingerprints Bilal Nizami
2021/07/21 Re: [Rdkit-discuss] [ext] Re: Taylor-Butina clustering Volkamer, Andrea
2021/07/21 Re: [Rdkit-discuss] Taylor-Butina clustering David Cosgrove
2021/07/21 Re: [Rdkit-discuss] Javascript MinimalLib David Cosgrove
2021/07/21 Re: [Rdkit-discuss] Javascript MinimalLib Greg Landrum
2021/07/21 Re: [Rdkit-discuss] Substructure search for an aldehyde returns ketones and acids Greg Landrum
2021/07/21 [Rdkit-discuss] Taylor-Butina clustering Francesca Magarotto - francesca.magarot...@studio.unibo.it
2021/07/20 Re: [Rdkit-discuss] Substructure search for an aldehyde returns ketones and acids Webster Homer
2021/07/20 Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations? Patrick Walters
2021/07/19 Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations? Stiefl, Nikolaus
2021/07/19 Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations? Markus Sitzmann
2021/07/19 Re: [Rdkit-discuss] Cheminformatics Graduate School Recommendations? cmayerb1
2021/07/19 [Rdkit-discuss] Cheminformatics Graduate School Recommendations? Patrick Neal
2021/07/19 [Rdkit-discuss] Javascript MinimalLib David Cosgrove
2021/07/16 Re: [Rdkit-discuss] Substructure search for an aldehyde returns ketones and acids Greg Landrum
2021/07/16 [Rdkit-discuss] Substructure search for an aldehyde returns ketones and acids Webster Homer
2021/07/16 [Rdkit-discuss] ErG as character string Gonzalo Colmenarejo
2021/07/15 Re: [Rdkit-discuss] Explaining bits from Morgan Fingerprints Nils Weskamp
2021/07/15 [Rdkit-discuss] Explaining bits from Morgan Fingerprints gyro funch
2021/07/13 [Rdkit-discuss] Error when embedding Cl with hydrogens Pablo Ramos
2021/07/12 Re: [Rdkit-discuss] Calculating strain energy of conformers Paolo Tosco
2021/07/11 [Rdkit-discuss] Calculating strain energy of conformers Lewis Martin
2021/07/09 Re: [Rdkit-discuss] Hydrogens not recognised as Dummy Atoms? Adelene LAI
2021/07/08 Re: [Rdkit-discuss] Hydrogens not recognised as Dummy Atoms? Ivan Tubert-Brohman
2021/07/08 [Rdkit-discuss] Hydrogens not recognised as Dummy Atoms? Adelene LAI
2021/07/06 Re: [Rdkit-discuss] Are Partial Charge Calculations Dependent on Conformers? Francois Berenger
2021/06/30 Re: [Rdkit-discuss] Are Partial Charge Calculations Dependent on Conformers? Hao
2021/06/30 Re: [Rdkit-discuss] Are Partial Charge Calculations Dependent on Conformers? Greg Landrum
2021/06/30 [Rdkit-discuss] Are Partial Charge Calculations Dependent on Conformers? Hao
2021/06/30 Re: [Rdkit-discuss] Shape Tanimoto distance question Andrew Dalke
2021/06/29 Re: [Rdkit-discuss] Shape Tanimoto distance question Francois Berenger
2021/06/29 Re: [Rdkit-discuss] RDKit: generate fingerprints from ZINC database for cluster analysis Nils Weskamp
2021/06/29 [Rdkit-discuss] RDKit: generate fingerprints from ZINC database for cluster analysis Francesca Magarotto - francesca.magarot...@studio.unibo.it
2021/06/28 Re: [Rdkit-discuss] Shape Tanimoto distance question Greg Landrum
2021/06/28 [Rdkit-discuss] Shape Tanimoto distance question topgunhaides
2021/06/28 Re: [Rdkit-discuss] N-fmoc deprotection smarts error Fiorella Ruggiu
2021/06/28 Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol Paolo Tosco
2021/06/28 Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol JP Ebejer
2021/06/27 Re: [Rdkit-discuss] N-fmoc deprotection smarts error Matthew Robinson
2021/06/27 Re: [Rdkit-discuss] N-fmoc deprotection smarts error Fiorella Ruggiu
2021/06/27 [Rdkit-discuss] N-fmoc deprotection smarts error Fiorella Ruggiu
2021/06/25 Re: [Rdkit-discuss] [EXTERNAL] Re: How can I remove all angle potentials from a force field before EM? Neale, Christopher Andrew via Rdkit-discuss
2021/06/25 Re: [Rdkit-discuss] install on macosx with Python 3.8 Michal Krompiec
2021/06/25 Re: [Rdkit-discuss] How can I remove all angle potentials from a force field before EM? Paolo Tosco
2021/06/24 Re: [Rdkit-discuss] install on macosx with Python 3.8 Francois Berenger
2021/06/24 [Rdkit-discuss] How can I remove all angle potentials from a force field before EM? Neale, Christopher Andrew via Rdkit-discuss
2021/06/24 Re: [Rdkit-discuss] install on macosx with Python 3.8 Maciek Wójcikowski
2021/06/24 Re: [Rdkit-discuss] install on macosx with Python 3.8 Peter St. John
2021/06/24 [Rdkit-discuss] install on macosx with Python 3.8 Michal Krompiec
2021/06/24 Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol Paolo Tosco
2021/06/24 Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol JP Ebejer
2021/06/22 Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol Francois Berenger
2021/06/22 Re: [Rdkit-discuss] Autodock Vina Gustavo Seabra
2021/06/22 Re: [Rdkit-discuss] [ext] Re: Autodock Vina Volkamer, Andrea
2021/06/22 Re: [Rdkit-discuss] Autodock Vina Greg Landrum
2021/06/22 [Rdkit-discuss] Autodock Vina Velik Velikov
2021/06/22 Re: [Rdkit-discuss] Searching in (Downloaded) Databases Paolo Tosco
2021/06/21 [Rdkit-discuss] Searching in (Downloaded) Databases Philipp Otten
2021/06/21 Re: [Rdkit-discuss] Can substruct_count() accept qmol as the second input? Greg Landrum
2021/06/18 Re: [Rdkit-discuss] RDKit Error capturing: Chem.WrapLogs unexpected result Paolo Tosco
2021/06/18 [Rdkit-discuss] Google Research Job Opening - Drug Discovery Scientist JW Feng
2021/06/18 [Rdkit-discuss] RDKit Error capturing: Chem.WrapLogs unexpected result Adelene LAI
2021/06/18 Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol Greg Landrum
2021/06/17 Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol Matthew Robinson
2021/06/17 [Rdkit-discuss] RDKit molecule standardization/normalization protocol JP Ebejer
2021/06/14 Re: [Rdkit-discuss] Error whilst setting up 2D Pharmacophore distance bins Anthony Nash
2021/06/14 [Rdkit-discuss] Error whilst setting up 2D Pharmacophore distance bins Anthony Nash
2021/06/12 Re: [Rdkit-discuss] Multiprocessing/Threading in Python/Rdkit Ivan Tubert-Brohman
2021/06/11 Re: [Rdkit-discuss] Multiprocessing/Threading in Python/Rdkit Jin Pan
2021/06/11 [Rdkit-discuss] Multiprocessing/Threading in Python/Rdkit Philipp Otten
2021/06/09 Re: [Rdkit-discuss] Compare molecules, get matching atom indices Patrick Walters
2021/06/09 [Rdkit-discuss] Compare molecules, get matching atom indices Christopher Schlicksup
2021/06/09 [Rdkit-discuss] Can substruct_count() accept qmol as the second input? Xinzhou Liu via Rdkit-discuss
2021/06/08 [Rdkit-discuss] off_coverage, Z3, and test set reduction Andrew Dalke
2021/06/07 Re: [Rdkit-discuss] RDKit version in AWS Aurora? Brian Cole
2021/06/07 Re: [Rdkit-discuss] MolsToGridImage drawing multiple conformers of single molecule Sunhwan Jo
2021/06/06 Re: [Rdkit-discuss] XYZ to mol ??? Svetlana Gelpi
2021/06/06 [Rdkit-discuss] MolsToGridImage drawing multiple conformers of single molecule Lewis Martin
2021/06/06 Re: [Rdkit-discuss] XYZ to mol ??? Paolo Tosco
2021/06/06 [Rdkit-discuss] Using MolsToGridImage to draw multiple conformers of a single molecule Lewis Martin
2021/06/06 Re: [Rdkit-discuss] RDKit version in AWS Aurora? Greg Landrum
2021/06/06 Re: [Rdkit-discuss] XYZ to mol ??? Lewis Martin
2021/06/06 [Rdkit-discuss] rdkit and py2exe Thomas
2021/06/06 Re: [Rdkit-discuss] XYZ to mol ??? Jan Halborg Jensen
2021/06/06 [Rdkit-discuss] RDKit version in AWS Aurora? Brian Cole
2021/06/06 Re: [Rdkit-discuss] XYZ to mol ??? Patrick Walters
2021/06/06 Re: [Rdkit-discuss] XYZ to mol ??? Greg Landrum
2021/06/04 [Rdkit-discuss] XYZ to mol ??? Storer, Joey (J)
2021/06/04 Re: [Rdkit-discuss] [EXTERNAL] RDkit support on computing descriptors for organometallic complexes Vincent Scalfani
2021/06/04 Re: [Rdkit-discuss] [EXTERNAL] RDkit support on computing descriptors for organometallic complexes ITS RDC
2021/06/04 [Rdkit-discuss] RDkit support on computing descriptors for organometallic complexes ITS RDC
2021/06/03 [Rdkit-discuss] Avogadro2 scripts for RDKit Geoffrey Hutchison
2021/06/03 [Rdkit-discuss] DeleteSubstructs issue Stephen Pickett via Rdkit-discuss
2021/06/03 Re: [Rdkit-discuss] RDKfingerprint function Greg Landrum
2021/06/03 Re: [Rdkit-discuss] rdkit and pip Greg Landrum
2021/06/02 Re: [Rdkit-discuss] smarts question Greg Landrum
2021/06/01 [Rdkit-discuss] smarts question hwang929
2021/05/28 [Rdkit-discuss] 2021 RDKit UGM registration now open Greg Landrum
2021/05/27 Re: [Rdkit-discuss] para-stereochemistry Brian Cole
2021/05/27 Re: [Rdkit-discuss] para-stereochemistry Greg Landrum
2021/05/26 Re: [Rdkit-discuss] para-stereochemistry Jean-Marc Nuzillard
2021/05/26 Re: [Rdkit-discuss] para-stereochemistry Paolo Tosco
2021/05/26 [Rdkit-discuss] para-stereochemistry Jean-Marc Nuzillard
2021/05/26 [Rdkit-discuss] para-stereochemistry Jean-Marc Nuzillard
2021/05/26 Re: [Rdkit-discuss] Create an asymmetric carbon. Jean-Marc Nuzillard
2021/05/26 Re: [Rdkit-discuss] Create an asymmetric carbon. Paolo Tosco
2021/05/26 [Rdkit-discuss] Create an asymmetric carbon. Jean-Marc Nuzillard
2021/05/26 [Rdkit-discuss] rdkit and pip Marco Stenta
2021/05/21 Re: [Rdkit-discuss] Are the path-based fingerprints formally described in the scientific literature? Andrew Dalke
2021/05/20 Re: [Rdkit-discuss] Are the path-based fingerprints formally described in the scientific literature? Patrick Walters
2021/05/19 Re: [Rdkit-discuss] Are the path-based fingerprints formally described in the scientific literature? Greg Landrum
2021/05/19 [Rdkit-discuss] Are the path-based fingerprints formally described in the scientific literature? Francois Berenger
2021/05/19 Re: [Rdkit-discuss] Problem finding potential stereo-centres in bridged bicyclics involving 4-membered rings? Greg Landrum
2021/05/19 Re: [Rdkit-discuss] Problem finding potential stereo-centres in bridged bicyclics involving 4-membered rings? James Davidson
2021/05/19 Re: [Rdkit-discuss] Problem finding potential stereo-centres in bridged bicyclics involving 4-membered rings? Greg Landrum
2021/05/19 [Rdkit-discuss] Problem finding potential stereo-centres in bridged bicyclics involving 4-membered rings? James Davidson
2021/05/18 [Rdkit-discuss] R group decomposition on version 2021.03.1 Lauren Reid
2021/05/18 [Rdkit-discuss] Decompose molecules with BRICS Velik Velikov
2021/05/18 Re: [Rdkit-discuss] RDKfingerprint function Nils Weskamp
2021/05/18 Re: [Rdkit-discuss] RDKfingerprint function דין עזרא
2021/05/18 Re: [Rdkit-discuss] RDKfingerprint function Nils Weskamp
2021/05/18 [Rdkit-discuss] RDKfingerprint function דין עזרא
2021/05/17 Re: [Rdkit-discuss] enexpected chiral center Jean-Marc Nuzillard
2021/05/17 Re: [Rdkit-discuss] enexpected chiral center Greg Landrum
2021/05/17 [Rdkit-discuss] enexpected chiral center Jean-Marc Nuzillard
2021/05/11 Re: [Rdkit-discuss] How to prevent a SMILES from starting with a specific atom? Andrew Dalke
2021/05/11 [Rdkit-discuss] How to prevent a SMILES from starting with a specific atom? Francois Berenger
2021/05/10 [Rdkit-discuss] [RDKit UGM2021] Save the date: Oct 14 and 15 Greg Landrum
2021/05/10 Re: [Rdkit-discuss] Possible inconsistent default value for one "MMFFOptimizeMoleculeConfs" parameter Paolo Tosco
2021/05/10 [Rdkit-discuss] Possible inconsistent default value for one "MMFFOptimizeMoleculeConfs" parameter topgunhaides
2021/05/09 Re: [Rdkit-discuss] Chembience Postgres RDKit extension Markus Sitzmann
2021/05/09 Re: [Rdkit-discuss] Stereochemistry problem with spiro centre James Davidson
2021/05/09 Re: [Rdkit-discuss] Stereochemistry problem with spiro centre Paolo Tosco
2021/05/09 [Rdkit-discuss] Stereochemistry problem with spiro centre James Davidson
2021/05/04 Re: [Rdkit-discuss] Chem.inchi module Greg Landrum
2021/05/03 [Rdkit-discuss] Chem.inchi module Gonzalo Colmenarejo
2021/04/28 Re: [Rdkit-discuss] RDKit compilation from source question Guilherme Duarte Ramos Matos
2021/04/28 Re: [Rdkit-discuss] RDKit compilation from source question Paolo Tosco
2021/04/28 [Rdkit-discuss] RDKit compilation from source question Guilherme Duarte Ramos Matos
2021/04/28 [Rdkit-discuss] FW: Problems when aligning the moment of inertia with the principal axes Pablo Ramos
2021/04/28 [Rdkit-discuss] Problems when aligning the moment of inertia with the principal axes Pablo Ramos
2021/04/26 Re: [Rdkit-discuss] Do we have an exact implementation of Bemis-Murcko scaffolds in rdkit? Greg Landrum
2021/04/26 Re: [Rdkit-discuss] Do we have an exact implementation of Bemis-Murcko scaffolds in rdkit? Francois Berenger
2021/04/26 Re: [Rdkit-discuss] Do we have an exact implementation of Bemis-Murcko scaffolds in rdkit? Francois Berenger
2021/04/26 Re: [Rdkit-discuss] Do we have an exact implementation of Bemis-Murcko scaffolds in rdkit? Greg Landrum
2021/04/26 [Rdkit-discuss] Do we have an exact implementation of Bemis-Murcko scaffolds in rdkit? Francois Berenger
2021/04/22 Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts Wojtek Plonka
2021/04/22 Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts Gareth Jones
2021/04/22 Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts Wojtek Plonka
2021/04/22 Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts Gareth Jones
2021/04/22 Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts Wojtek Plonka
2021/04/22 Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts Gareth Jones
2021/04/21 Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts Wojtek Plonka
2021/04/21 Re: [Rdkit-discuss] compute canonical transform of a conformer fails Rafael L via Rdkit-discuss
2021/04/21 Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts Gareth Jones
2021/04/21 Re: [Rdkit-discuss] Availability of new command line Psi4 scripts powered by RDKit Manish Sud
2021/04/21 Re: [Rdkit-discuss] Availability of new command line Psi4 scripts powered by RDKit JW Feng
2021/04/21 [Rdkit-discuss] Availability of new command line Psi4 scripts powered by RDKit Manish Sud
2021/04/21 [Rdkit-discuss] 64 bit Morgan Fingerpronts Wojtek Plonka
2021/04/21 [Rdkit-discuss] compute canonical transform of a conformer fails Pablo Ramos
2021/04/19 Re: [Rdkit-discuss] MinimalLib and Reactjs David Cosgrove
2021/04/18 Re: [Rdkit-discuss] unisotoping Fiorella Ruggiu
2021/04/17 [Rdkit-discuss] unisotoping Ling Chan
2021/04/16 [Rdkit-discuss] How to set stereo info with new descriptors Kas Houthuijs
2021/04/15 [Rdkit-discuss] atom chirality from wedge/dash bond Wiktor Pronobis
2021/04/14 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Greg Landrum
2021/04/14 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Andrés Sánchez Ruiz
2021/04/14 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Christos Kannas
2021/04/14 [Rdkit-discuss] MinimalLib and Reactjs David Cosgrove
2021/04/14 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Andrés Sánchez Ruiz
2021/04/14 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Greg Landrum
2021/04/14 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Andrés Sánchez Ruiz
2021/04/14 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Greg Landrum
2021/04/14 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Andrés Sánchez Ruiz
2021/04/14 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Greg Landrum
2021/04/14 [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Andrés Sánchez Ruiz
2021/04/09 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Andrés Sánchez Ruiz
2021/04/09 Re: [Rdkit-discuss] What should be the citation reference for this rdMolAlign.GetCrippenO3A() in RDKit? Paolo Tosco
2021/04/09 Re: [Rdkit-discuss] What should be the citation reference for this rdMolAlign.GetCrippenO3A() in RDKit? Ming Hao
2021/04/09 [Rdkit-discuss] What should be the citation reference for this rdMolAlign.GetCrippenO3A() in RDKit? Ming Hao
2021/04/09 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Peter St. John
2021/04/09 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Andrés Sánchez Ruiz
2021/04/08 Re: [Rdkit-discuss] EnumerateStereoisomers fails without notice after using MolStandardize.Standardizer() Paolo Tosco
2021/04/08 [Rdkit-discuss] EnumerateStereoisomers fails without notice after using MolStandardize.Standardizer() Gao Zhenting
2021/04/07 Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Greg Landrum