rdkit-discuss
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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
2021/04/07
[Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit'
Andrés Sánchez Ruiz
2021/04/04
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Francois Berenger
2021/04/02
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Andrew Dalke
2021/04/02
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Ling Chan
2021/04/02
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Andrew Dalke
2021/04/01
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Pavel Polishchuk
2021/04/01
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Chuang, Kangway
2021/04/01
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Ling Chan
2021/04/01
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Ling Chan
2021/04/01
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Ling Chan
2021/04/01
Re: [Rdkit-discuss] [*External*] finding atoms at multiple bond distances from target
Gareth Jones
2021/04/01
Re: [Rdkit-discuss] [*External*] finding atoms at multiple bond distances from target
Guillaume GODIN via Rdkit-discuss
2021/04/01
[Rdkit-discuss] finding atoms at multiple bond distances from target
cmayerb1
2021/04/01
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Mark Mackey via Rdkit-discuss
2021/03/31
Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Francois Berenger
2021/03/31
Re: [Rdkit-discuss] The latest RDKit (2020.09.5) is now available on homebrew/linuxbrew
Francois Berenger
2021/03/31
[Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule
Ling Chan
2021/03/29
Re: [Rdkit-discuss] RDKit - contributing conformational entropy descriptor
Greg Landrum
2021/03/29
[Rdkit-discuss] RDKit - contributing conformational entropy descriptor
Geoffrey Hutchison
2021/03/29
[Rdkit-discuss] rdMolAlign manual pages
Ling Chan
2021/03/29
Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release
Drew Gibson via Rdkit-discuss
2021/03/29
Re: [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True
Christos Kannas
2021/03/29
Re: [Rdkit-discuss] atom index changes after embedding
David Cosgrove
2021/03/29
[Rdkit-discuss] atom index changes after embedding
Pablo Ramos
2021/03/28
Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release
Greg Landrum
2021/03/27
Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release
Drew Gibson via Rdkit-discuss
2021/03/26
Re: [Rdkit-discuss] 2021.03.1 RDKit Release
Gustavo Seabra
2021/03/26
Re: [Rdkit-discuss] 2021.03.1 RDKit Release
Greg Landrum
2021/03/26
[Rdkit-discuss] 2021.03.1 RDKit Release
Greg Landrum
2021/03/26
Re: [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True
Paolo Tosco
2021/03/26
[Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True
Christos Kannas
2021/03/25
[Rdkit-discuss] (no subject)
Dylan Agius
2021/03/22
Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask
Maciek Wójcikowski
Earlier messages
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