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[Rdkit-discuss] Error when embedding Cl with hydrogens
Pablo Ramos
[Rdkit-discuss] Calculating strain energy of conformers
Lewis Martin
Re: [Rdkit-discuss] Calculating strain energy of conformers
Paolo Tosco
[Rdkit-discuss] Hydrogens not recognised as Dummy Atoms?
Adelene LAI
Re: [Rdkit-discuss] Hydrogens not recognised as Dummy Atoms?
Ivan Tubert-Brohman
Re: [Rdkit-discuss] Hydrogens not recognised as Dummy Atoms?
Adelene LAI
[Rdkit-discuss] Are Partial Charge Calculations Dependent on Conformers?
Hao
Re: [Rdkit-discuss] Are Partial Charge Calculations Dependent on Conformers?
Greg Landrum
Re: [Rdkit-discuss] Are Partial Charge Calculations Dependent on Conformers?
Hao
Re: [Rdkit-discuss] Are Partial Charge Calculations Dependent on Conformers?
Francois Berenger
[Rdkit-discuss] RDKit: generate fingerprints from ZINC database for cluster analysis
Francesca Magarotto - francesca.magarot...@studio.unibo.it
Re: [Rdkit-discuss] RDKit: generate fingerprints from ZINC database for cluster analysis
Nils Weskamp
[Rdkit-discuss] Shape Tanimoto distance question
topgunhaides
Re: [Rdkit-discuss] Shape Tanimoto distance question
Greg Landrum
Re: [Rdkit-discuss] Shape Tanimoto distance question
Francois Berenger
Re: [Rdkit-discuss] Shape Tanimoto distance question
Andrew Dalke
[Rdkit-discuss] N-fmoc deprotection smarts error
Fiorella Ruggiu
Re: [Rdkit-discuss] N-fmoc deprotection smarts error
Fiorella Ruggiu
Re: [Rdkit-discuss] N-fmoc deprotection smarts error
Matthew Robinson
Re: [Rdkit-discuss] N-fmoc deprotection smarts error
Fiorella Ruggiu
[Rdkit-discuss] How can I remove all angle potentials from a force field before EM?
Neale, Christopher Andrew via Rdkit-discuss
Re: [Rdkit-discuss] How can I remove all angle potentials from a force field before EM?
Paolo Tosco
Re: [Rdkit-discuss] [EXTERNAL] Re: How can I remove all angle potentials from a force field before EM?
Neale, Christopher Andrew via Rdkit-discuss
[Rdkit-discuss] install on macosx with Python 3.8
Michal Krompiec
Re: [Rdkit-discuss] install on macosx with Python 3.8
Peter St. John
Re: [Rdkit-discuss] install on macosx with Python 3.8
Maciek Wójcikowski
Re: [Rdkit-discuss] install on macosx with Python 3.8
Francois Berenger
Re: [Rdkit-discuss] install on macosx with Python 3.8
Michal Krompiec
[Rdkit-discuss] Autodock Vina
Velik Velikov
Re: [Rdkit-discuss] Autodock Vina
Greg Landrum
Re: [Rdkit-discuss] [ext] Re: Autodock Vina
Volkamer, Andrea
Re: [Rdkit-discuss] Autodock Vina
Gustavo Seabra
[Rdkit-discuss] Searching in (Downloaded) Databases
Philipp Otten
Re: [Rdkit-discuss] Searching in (Downloaded) Databases
Paolo Tosco
[Rdkit-discuss] Google Research Job Opening - Drug Discovery Scientist
JW Feng
[Rdkit-discuss] RDKit Error capturing: Chem.WrapLogs unexpected result
Adelene LAI
Re: [Rdkit-discuss] RDKit Error capturing: Chem.WrapLogs unexpected result
Paolo Tosco
[Rdkit-discuss] RDKit molecule standardization/normalization protocol
JP Ebejer
Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol
Matthew Robinson
Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol
Greg Landrum
Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol
JP Ebejer
Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol
Paolo Tosco
Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol
JP Ebejer
Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol
Paolo Tosco
Re: [Rdkit-discuss] RDKit molecule standardization/normalization protocol
Francois Berenger
[Rdkit-discuss] Error whilst setting up 2D Pharmacophore distance bins
Anthony Nash
Re: [Rdkit-discuss] Error whilst setting up 2D Pharmacophore distance bins
Anthony Nash
[Rdkit-discuss] Multiprocessing/Threading in Python/Rdkit
Philipp Otten
Re: [Rdkit-discuss] Multiprocessing/Threading in Python/Rdkit
Jin Pan
Re: [Rdkit-discuss] Multiprocessing/Threading in Python/Rdkit
Ivan Tubert-Brohman
[Rdkit-discuss] Compare molecules, get matching atom indices
Christopher Schlicksup
Re: [Rdkit-discuss] Compare molecules, get matching atom indices
Patrick Walters
[Rdkit-discuss] Can substruct_count() accept qmol as the second input?
Xinzhou Liu via Rdkit-discuss
Re: [Rdkit-discuss] Can substruct_count() accept qmol as the second input?
Greg Landrum
[Rdkit-discuss] off_coverage, Z3, and test set reduction
Andrew Dalke
[Rdkit-discuss] MolsToGridImage drawing multiple conformers of single molecule
Lewis Martin
Re: [Rdkit-discuss] MolsToGridImage drawing multiple conformers of single molecule
Sunhwan Jo
[Rdkit-discuss] Using MolsToGridImage to draw multiple conformers of a single molecule
Lewis Martin
[Rdkit-discuss] rdkit and py2exe
Thomas
[Rdkit-discuss] RDKit version in AWS Aurora?
Brian Cole
Re: [Rdkit-discuss] RDKit version in AWS Aurora?
Greg Landrum
Re: [Rdkit-discuss] RDKit version in AWS Aurora?
Brian Cole
[Rdkit-discuss] XYZ to mol ???
Storer, Joey (J)
Re: [Rdkit-discuss] XYZ to mol ???
Greg Landrum
Re: [Rdkit-discuss] XYZ to mol ???
Patrick Walters
Re: [Rdkit-discuss] XYZ to mol ???
Jan Halborg Jensen
Re: [Rdkit-discuss] XYZ to mol ???
Lewis Martin
Re: [Rdkit-discuss] XYZ to mol ???
Paolo Tosco
Re: [Rdkit-discuss] XYZ to mol ???
Svetlana Gelpi
[Rdkit-discuss] RDkit support on computing descriptors for organometallic complexes
ITS RDC
Re: [Rdkit-discuss] [EXTERNAL] RDkit support on computing descriptors for organometallic complexes
Vincent Scalfani
Re: [Rdkit-discuss] [EXTERNAL] RDkit support on computing descriptors for organometallic complexes
ITS RDC
[Rdkit-discuss] Avogadro2 scripts for RDKit
Geoffrey Hutchison
[Rdkit-discuss] DeleteSubstructs issue
Stephen Pickett via Rdkit-discuss
[Rdkit-discuss] smarts question
hwang929
Re: [Rdkit-discuss] smarts question
Greg Landrum
[Rdkit-discuss] 2021 RDKit UGM registration now open
Greg Landrum
[Rdkit-discuss] para-stereochemistry
Jean-Marc Nuzillard
[Rdkit-discuss] para-stereochemistry
Jean-Marc Nuzillard
Re: [Rdkit-discuss] para-stereochemistry
Paolo Tosco
Re: [Rdkit-discuss] para-stereochemistry
Jean-Marc Nuzillard
Re: [Rdkit-discuss] para-stereochemistry
Greg Landrum
Re: [Rdkit-discuss] para-stereochemistry
Brian Cole
[Rdkit-discuss] Create an asymmetric carbon.
Jean-Marc Nuzillard
Re: [Rdkit-discuss] Create an asymmetric carbon.
Paolo Tosco
Re: [Rdkit-discuss] Create an asymmetric carbon.
Jean-Marc Nuzillard
[Rdkit-discuss] rdkit and pip
Marco Stenta
Re: [Rdkit-discuss] rdkit and pip
Greg Landrum
[Rdkit-discuss] Problem finding potential stereo-centres in bridged bicyclics involving 4-membered rings?
James Davidson
Re: [Rdkit-discuss] Problem finding potential stereo-centres in bridged bicyclics involving 4-membered rings?
Greg Landrum
Re: [Rdkit-discuss] Problem finding potential stereo-centres in bridged bicyclics involving 4-membered rings?
James Davidson
Re: [Rdkit-discuss] Problem finding potential stereo-centres in bridged bicyclics involving 4-membered rings?
Greg Landrum
[Rdkit-discuss] R group decomposition on version 2021.03.1
Lauren Reid
[Rdkit-discuss] Decompose molecules with BRICS
Velik Velikov
[Rdkit-discuss] Are the path-based fingerprints formally described in the scientific literature?
Francois Berenger
Re: [Rdkit-discuss] Are the path-based fingerprints formally described in the scientific literature?
Greg Landrum
Re: [Rdkit-discuss] Are the path-based fingerprints formally described in the scientific literature?
Patrick Walters
Re: [Rdkit-discuss] Are the path-based fingerprints formally described in the scientific literature?
Andrew Dalke
[Rdkit-discuss] RDKfingerprint function
דין עזרא
Re: [Rdkit-discuss] RDKfingerprint function
Nils Weskamp
Re: [Rdkit-discuss] RDKfingerprint function
דין עזרא
Re: [Rdkit-discuss] RDKfingerprint function
Nils Weskamp
Re: [Rdkit-discuss] RDKfingerprint function
Greg Landrum
[Rdkit-discuss] enexpected chiral center
Jean-Marc Nuzillard
Re: [Rdkit-discuss] enexpected chiral center
Greg Landrum
Re: [Rdkit-discuss] enexpected chiral center
Jean-Marc Nuzillard
[Rdkit-discuss] [RDKit UGM2021] Save the date: Oct 14 and 15
Greg Landrum
[Rdkit-discuss] How to prevent a SMILES from starting with a specific atom?
Francois Berenger
Re: [Rdkit-discuss] How to prevent a SMILES from starting with a specific atom?
Andrew Dalke
[Rdkit-discuss] Possible inconsistent default value for one "MMFFOptimizeMoleculeConfs" parameter
topgunhaides
Re: [Rdkit-discuss] Possible inconsistent default value for one "MMFFOptimizeMoleculeConfs" parameter
Paolo Tosco
[Rdkit-discuss] Stereochemistry problem with spiro centre
James Davidson
Re: [Rdkit-discuss] Stereochemistry problem with spiro centre
Paolo Tosco
Re: [Rdkit-discuss] Stereochemistry problem with spiro centre
James Davidson
[Rdkit-discuss] Chem.inchi module
Gonzalo Colmenarejo
Re: [Rdkit-discuss] Chem.inchi module
Greg Landrum
[Rdkit-discuss] RDKit compilation from source question
Guilherme Duarte Ramos Matos
Re: [Rdkit-discuss] RDKit compilation from source question
Paolo Tosco
Re: [Rdkit-discuss] RDKit compilation from source question
Guilherme Duarte Ramos Matos
[Rdkit-discuss] Problems when aligning the moment of inertia with the principal axes
Pablo Ramos
[Rdkit-discuss] FW: Problems when aligning the moment of inertia with the principal axes
Pablo Ramos
[Rdkit-discuss] Do we have an exact implementation of Bemis-Murcko scaffolds in rdkit?
Francois Berenger
Re: [Rdkit-discuss] Do we have an exact implementation of Bemis-Murcko scaffolds in rdkit?
Greg Landrum
Re: [Rdkit-discuss] Do we have an exact implementation of Bemis-Murcko scaffolds in rdkit?
Francois Berenger
Re: [Rdkit-discuss] Do we have an exact implementation of Bemis-Murcko scaffolds in rdkit?
Francois Berenger
Re: [Rdkit-discuss] Do we have an exact implementation of Bemis-Murcko scaffolds in rdkit?
Greg Landrum
[Rdkit-discuss] Availability of new command line Psi4 scripts powered by RDKit
Manish Sud
Re: [Rdkit-discuss] Availability of new command line Psi4 scripts powered by RDKit
JW Feng
Re: [Rdkit-discuss] Availability of new command line Psi4 scripts powered by RDKit
Manish Sud
[Rdkit-discuss] Availability of new command line Psi4 scripts powered by RDKit
Manish Sud
[Rdkit-discuss] 64 bit Morgan Fingerpronts
Wojtek Plonka
Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts
Gareth Jones
Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts
Wojtek Plonka
Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts
Gareth Jones
Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts
Wojtek Plonka
Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts
Gareth Jones
Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts
Wojtek Plonka
Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts
Gareth Jones
Re: [Rdkit-discuss] 64 bit Morgan Fingerpronts
Wojtek Plonka
[Rdkit-discuss] compute canonical transform of a conformer fails
Pablo Ramos
Re: [Rdkit-discuss] compute canonical transform of a conformer fails
Rafael L via Rdkit-discuss
[Rdkit-discuss] unisotoping
Ling Chan
Re: [Rdkit-discuss] unisotoping
Fiorella Ruggiu
[Rdkit-discuss] How to set stereo info with new descriptors
Kas Houthuijs
[Rdkit-discuss] atom chirality from wedge/dash bond
Wiktor Pronobis
[Rdkit-discuss] MinimalLib and Reactjs
David Cosgrove
Re: [Rdkit-discuss] MinimalLib and Reactjs
David Cosgrove
[Rdkit-discuss] What should be the citation reference for this rdMolAlign.GetCrippenO3A() in RDKit?
Ming Hao
Re: [Rdkit-discuss] What should be the citation reference for this rdMolAlign.GetCrippenO3A() in RDKit?
Paolo Tosco
Re: [Rdkit-discuss] What should be the citation reference for this rdMolAlign.GetCrippenO3A() in RDKit?
Ming Hao
[Rdkit-discuss] EnumerateStereoisomers fails without notice after using MolStandardize.Standardizer()
Gao Zhenting
Re: [Rdkit-discuss] EnumerateStereoisomers fails without notice after using MolStandardize.Standardizer()
Paolo Tosco
[Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Andrés Sánchez Ruiz
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Greg Landrum
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Andrés Sánchez Ruiz
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Peter St. John
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Andrés Sánchez Ruiz
[Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Andrés Sánchez Ruiz
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Greg Landrum
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Andrés Sánchez Ruiz
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Greg Landrum
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Andrés Sánchez Ruiz
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Greg Landrum
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Andrés Sánchez Ruiz
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Christos Kannas
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Andrés Sánchez Ruiz
Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Greg Landrum
[Rdkit-discuss] finding atoms at multiple bond distances from target
cmayerb1
Re: [Rdkit-discuss] [*External*] finding atoms at multiple bond distances from target
Guillaume GODIN via Rdkit-discuss
Re: [Rdkit-discuss] [*External*] finding atoms at multiple bond distances from target
Gareth Jones
[Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Ling Chan
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Francois Berenger
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Ling Chan
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Andrew Dalke
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Francois Berenger
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Mark Mackey via Rdkit-discuss
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Ling Chan
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Ling Chan
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Chuang, Kangway
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Ling Chan
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Pavel Polishchuk
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Andrew Dalke
[Rdkit-discuss] RDKit - contributing conformational entropy descriptor
Geoffrey Hutchison
Re: [Rdkit-discuss] RDKit - contributing conformational entropy descriptor
Greg Landrum
[Rdkit-discuss] rdMolAlign manual pages
Ling Chan
[Rdkit-discuss] atom index changes after embedding
Pablo Ramos
Re: [Rdkit-discuss] atom index changes after embedding
David Cosgrove
[Rdkit-discuss] 2021.03.1 RDKit Release
Greg Landrum
Re: [Rdkit-discuss] 2021.03.1 RDKit Release
Greg Landrum
Re: [Rdkit-discuss] 2021.03.1 RDKit Release
Gustavo Seabra
Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release
Drew Gibson via Rdkit-discuss
Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release
Greg Landrum
Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release
Drew Gibson via Rdkit-discuss
[Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True
Christos Kannas
Re: [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True
Paolo Tosco
Re: [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True
Christos Kannas
[Rdkit-discuss] Using the RDKit with Dask
Patrick Walters
Re: [Rdkit-discuss] Using the RDKit with Dask
Patrick Walters
Re: [Rdkit-discuss] Using the RDKit with Dask
Peter Schmidtke
Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask
Guillaume GODIN via Rdkit-discuss
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