Messages by Date
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2020/08/31
Re: [Rdkit-discuss] result discrepancy between SubstructLibrary, PatternFingerprint comparison and HasSubstructMatch
Greg Landrum
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2020/08/31
[Rdkit-discuss] result discrepancy between SubstructLibrary, PatternFingerprint comparison and HasSubstructMatch
Thomas Evangelidis
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2020/08/30
Re: [Rdkit-discuss] appending new rows in dataframe with stereo-isomers
Ines Smit
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2020/08/29
[Rdkit-discuss] appending new rows in dataframe with stereo-isomers
Marawan Hussien via Rdkit-discuss
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2020/08/28
Re: [Rdkit-discuss] c++ atomic lifetime
Jason Biggs
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2020/08/28
Re: [Rdkit-discuss] c++ atomic lifetime
Greg Landrum
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2020/08/28
Re: [Rdkit-discuss] c++ atomic lifetime
dmaziuk via Rdkit-discuss
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2020/08/28
Re: [Rdkit-discuss] c++ atomic lifetime
dmaziuk via Rdkit-discuss
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2020/08/28
Re: [Rdkit-discuss] c++ atomic lifetime
Paolo Tosco
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2020/08/27
Re: [Rdkit-discuss] c++ atomic lifetime
Paul Emsley
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2020/08/27
Re: [Rdkit-discuss] c++ atomic lifetime
Jason Biggs
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2020/08/27
Re: [Rdkit-discuss] 2D coord for hydrogens
Paolo Tosco
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2020/08/27
Re: [Rdkit-discuss] c++ atomic lifetime
Dan Nealschneider
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2020/08/27
Re: [Rdkit-discuss] c++ atomic lifetime
David Cosgrove
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2020/08/27
Re: [Rdkit-discuss] c++ atomic lifetime
dmaziuk via Rdkit-discuss
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2020/08/27
Re: [Rdkit-discuss] How to set rdMolStandardize.CleanupParameters.maxTautomer for tautomer canonicalization
Fiorella Ruggiu
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2020/08/27
Re: [Rdkit-discuss] c++ atomic lifetime
Nils Weskamp
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2020/08/27
Re: [Rdkit-discuss] c++ atomic lifetime
dmaziuk via Rdkit-discuss
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2020/08/27
Re: [Rdkit-discuss] How to set rdMolStandardize.CleanupParameters.maxTautomer for tautomer canonicalization
Paolo Tosco
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2020/08/27
[Rdkit-discuss] c++ atomic lifetime
Jason Biggs
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2020/08/27
Re: [Rdkit-discuss] 2D coord for hydrogens
Fiorella Ruggiu
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2020/08/27
[Rdkit-discuss] How to set rdMolStandardize.CleanupParameters.maxTautomer for tautomer canonicalization
Fiorella Ruggiu
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2020/08/27
[Rdkit-discuss] 2D coord for hydrogens
Mark Mackey
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2020/08/27
[Rdkit-discuss] EmbedMolecule and chirality
Tim Dudgeon
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2020/08/26
Re: [Rdkit-discuss] Valence coding in atom block of SDF files written by RDKit
Jean-Marc Nuzillard
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2020/08/26
[Rdkit-discuss] Valence coding in atom block of SDF files written by RDKit
Paolo Tosco
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2020/08/26
[Rdkit-discuss] Valence coding in atom block of SDF files written by RDKit
Jean-Marc Nuzillard
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2020/08/24
Re: [Rdkit-discuss] Keeping 3D coordinates from sdf file
Puck van Gerwen
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2020/08/22
Re: [Rdkit-discuss] Need help with MMFFOptimize
Paolo Tosco
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2020/08/22
[Rdkit-discuss] Need help with MMFFOptimize
ITS RDC
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2020/08/22
Re: [Rdkit-discuss] Trouble with Chem.MolFromSmiles
ITS RDC
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2020/08/21
Re: [Rdkit-discuss] Keeping 3D coordinates from sdf file
Paolo Tosco
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2020/08/21
Re: [Rdkit-discuss] Keeping 3D coordinates from sdf file
Sunhwan Jo
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2020/08/21
Re: [Rdkit-discuss] Keeping 3D coordinates from sdf file
Puck van Gerwen
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2020/08/20
Re: [Rdkit-discuss] Keeping 3D coordinates from sdf file
Paolo Tosco
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2020/08/20
[Rdkit-discuss] Keeping 3D coordinates from sdf file
Puck van Gerwen
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2020/08/14
Re: [Rdkit-discuss] Atom Order Canonicalization
Jeffrey Van santen
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2020/08/14
Re: [Rdkit-discuss] Atom Order Canonicalization
Paolo Tosco
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2020/08/14
[Rdkit-discuss] Atom Order Canonicalization
Jeffrey Van santen
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2020/08/13
[Rdkit-discuss] The difference between rdkit.Chem.Descriptors and rdkit.Chem.rdMolDescriptors
Hao Zheng via Rdkit-discuss
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2020/08/13
[Rdkit-discuss] Registration for the 2020 virtual RDKit UGM
Greg Landrum
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2020/08/12
Re: [Rdkit-discuss] [External] Re: Matching SMILES to SMARTS
Burbidge Robert (Hyper Recruitment Solutions Limited)
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2020/08/10
Re: [Rdkit-discuss] Matching SMILES to SMARTS
Greg Landrum
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2020/08/10
Re: [Rdkit-discuss] get ionic bonds
Greg Landrum
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2020/08/10
[Rdkit-discuss] Matching SMILES to SMARTS
Burbidge Robert (Hyper Recruitment Solutions Limited)
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2020/08/10
Re: [Rdkit-discuss] get ionic bonds
Greg Landrum
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2020/08/10
[Rdkit-discuss] get ionic bonds
Behnaz Hoseyni
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2020/08/09
Re: [Rdkit-discuss] Manganese ion as a radical?
Greg Landrum
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2020/08/09
Re: [Rdkit-discuss] Num .Of Benzene rings and Substitents
Taka Seri
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2020/08/09
[Rdkit-discuss] Num .Of Benzene rings and Substitents
Raghuram Srinivas
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2020/08/07
Re: [Rdkit-discuss] mol2 file with atom type that is suitable for amber
Paul Emsley
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2020/08/07
Re: [Rdkit-discuss] mol2 file with atom type that is suitable for amber
Greg Landrum
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2020/08/06
Re: [Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error
Greg Landrum
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2020/08/06
Re: [Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error
Francois Berenger
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2020/08/06
Re: [Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error
dmaziuk via Rdkit-discuss
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2020/08/06
Re: [Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error
Pitanti Chalowa
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2020/08/06
Re: [Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error
Greg Landrum
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2020/08/05
[Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error
Pitanti Chalowa
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2020/08/05
[Rdkit-discuss] mol2 file with atom type that is suitable for amber
Nikhil Maroli
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2020/08/03
Re: [Rdkit-discuss] calculation of spherical harmonics coefficients for 3D molecules?
Greg Landrum
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2020/08/03
[Rdkit-discuss] calculation of spherical harmonics coefficients for 3D molecules?
James T. Metz via Rdkit-discuss
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2020/08/03
Re: [Rdkit-discuss] RDKit installation problem
Scalfani, Vincent
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2020/08/02
[Rdkit-discuss] Alignment of alkane chains
Patel, Lara Anne via Rdkit-discuss
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2020/08/02
Re: [Rdkit-discuss] RDKit installation problem
Francois Berenger
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2020/08/02
Re: [Rdkit-discuss] RDKit installation problem
Lukas Pravda
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2020/08/01
Re: [Rdkit-discuss] RDKit installation problem
David Cosgrove
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2020/08/01
[Rdkit-discuss] RDKit installation problem
Sebastián J . Castro
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2020/07/30
Re: [Rdkit-discuss] PandasTools.WriteSDF Chirality Bits
Sean Stromberg
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2020/07/29
Re: [Rdkit-discuss] PandasTools.WriteSDF Chirality Bits
Greg Landrum
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2020/07/29
[Rdkit-discuss] PandasTools.WriteSDF Chirality Bits
Sean Stromberg
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2020/07/28
Re: [Rdkit-discuss] Build matching 3D structure
Tim Dudgeon
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2020/07/27
[Rdkit-discuss] Build matching 3D structure
Rafael da Fonseca Lameiro
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2020/07/27
[Rdkit-discuss] Manganese ion as a radical?
Lukas Pravda
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2020/07/27
Re: [Rdkit-discuss] Define identical atoms in SMARTS pattern
Jan Halborg Jensen
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2020/07/26
Re: [Rdkit-discuss] draw molecule without rescaling or translating
Jason Biggs
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2020/07/26
Re: [Rdkit-discuss] draw molecule without rescaling or translating
David Cosgrove
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2020/07/26
[Rdkit-discuss] draw molecule without rescaling or translating
Jason Biggs
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2020/07/25
Re: [Rdkit-discuss] Detail information of layered fingerprint and pre-defined substructure list
Greg Landrum
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2020/07/24
[Rdkit-discuss] Detail information of layered fingerprint and pre-defined substructure list
송선빈
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2020/07/24
Re: [Rdkit-discuss] Define identical atoms in SMARTS pattern
Hao
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2020/07/24
Re: [Rdkit-discuss] Define identical atoms in SMARTS pattern
David Cosgrove
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2020/07/24
Re: [Rdkit-discuss] Define identical atoms in SMARTS pattern
Ivan Tubert-Brohman
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2020/07/24
[Rdkit-discuss] Define identical atoms in SMARTS pattern
Jan Halborg Jensen
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2020/07/23
Re: [Rdkit-discuss] Handling PDB files
Maciek Wójcikowski
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2020/07/23
Re: [Rdkit-discuss] Conformer generation
Chuang, Kangway
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2020/07/23
[Rdkit-discuss] [request] Detail information of layered fingerprint and pre-defined substructure list
송선빈
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2020/07/23
Re: [Rdkit-discuss] Conformer generation
David Turnbull
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2020/07/23
[Rdkit-discuss] Handling PDB files
Tim Dudgeon
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2020/07/23
[Rdkit-discuss] Conformer generation
David Turnbull
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2020/07/23
[Rdkit-discuss] Adjusting weight when merging feature maps
Tim Dudgeon
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2020/07/22
Re: [Rdkit-discuss] RDKit/tautomers
Da'Adoosh Binyamin
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2020/07/21
Re: [Rdkit-discuss] RDKit installation for C++
Alan Kerstjens Medina
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2020/07/21
Re: [Rdkit-discuss] RDKit installation for C++
Greg Landrum
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2020/07/21
Re: [Rdkit-discuss] RDKit installation for C++
dmaziuk via Rdkit-discuss
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2020/07/21
[Rdkit-discuss] RDKit installation for C++
topgunhaides
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2020/07/21
Re: [Rdkit-discuss] substructure matching
Jan Halborg Jensen
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2020/07/21
Re: [Rdkit-discuss] substructure matching
Ivan Tubert-Brohman
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2020/07/21
Re: [Rdkit-discuss] [EXTERNAL] substructure matching
Richard Hall
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2020/07/21
[Rdkit-discuss] substructure matching
Quoc-Tuan DO
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2020/07/21
Re: [Rdkit-discuss] RDKit/tautomers
Markus Sitzmann
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2020/07/21
[Rdkit-discuss] RDKit/tautomers
Da'Adoosh Binyamin
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2020/07/21
[Rdkit-discuss] Saving FeatMap
Tim Dudgeon
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2020/07/16
Re: [Rdkit-discuss] Unrecognized bond impeding use of Chem.GetShortestPath()
Greg Landrum
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2020/07/15
Re: [Rdkit-discuss] Trouble with Chem.MolFromSmiles
ITS RDC
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2020/07/15
Re: [Rdkit-discuss] changes in chirality in rdkit?
Bennion, Brian via Rdkit-discuss
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2020/07/14
Re: [Rdkit-discuss] changes in chirality in rdkit?
Greg Landrum
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2020/07/14
Re: [Rdkit-discuss] Trouble with Chem.MolFromSmiles
Luke Zulauf via Rdkit-discuss
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2020/07/14
[Rdkit-discuss] Unrecognized bond impeding use of Chem.GetShortestPath()
Itastu Da Mac
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2020/07/14
Re: [Rdkit-discuss] changes in chirality in rdkit?
Bennion, Brian via Rdkit-discuss
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2020/07/14
[Rdkit-discuss] Trouble with Chem.MolFromSmiles
ITS RDC
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2020/07/14
Re: [Rdkit-discuss] Chiral flag when writing molfile
Tim Dudgeon
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2020/07/14
Re: [Rdkit-discuss] Chiral flag when writing molfile
Greg Landrum
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2020/07/14
Re: [Rdkit-discuss] changes in chirality in rdkit?
Rafal Roszak
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2020/07/13
[Rdkit-discuss] Senior Software Engineer in Cheminformatics job opening at Zymergen
Luke Zulauf via Rdkit-discuss
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2020/07/13
[Rdkit-discuss] changes in chirality in rdkit?
Bennion, Brian via Rdkit-discuss
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2020/07/13
Re: [Rdkit-discuss] Problem with AllChem.EmbedMolecule and/or MMFFOptimizeMolecule
Wojtek Plonka
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2020/07/13
[Rdkit-discuss] Chiral flag when writing molfile
Tim Dudgeon
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2020/07/12
Re: [Rdkit-discuss] Problem with AllChem.EmbedMolecule and/or MMFFOptimizeMolecule
Jan Halborg Jensen
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2020/07/11
[Rdkit-discuss] Problem with AllChem.EmbedMolecule and/or MMFFOptimizeMolecule
Wojtek Plonka
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2020/07/11
Re: [Rdkit-discuss] How to split fused rings?
Greg Landrum
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2020/07/10
Re: [Rdkit-discuss] substructure matching
Quoc-Tuan DO
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2020/07/09
Re: [Rdkit-discuss] Mongo-RDKit Integration!
Christopher Zou
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2020/07/09
Re: [Rdkit-discuss] Mongo-RDKit Integration!
Patrick Fuller
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2020/07/09
Re: [Rdkit-discuss] Mongo-RDKit Integration!
Christopher Zou
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2020/07/09
Re: [Rdkit-discuss] Mongo-RDKit Integration!
Christoph Steinbeck
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2020/07/08
Re: [Rdkit-discuss] ForwardSDMolSupplier function
ITS RDC
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2020/07/08
Re: [Rdkit-discuss] ForwardSDMolSupplier function
Greg Landrum
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2020/07/08
[Rdkit-discuss] ForwardSDMolSupplier function
ITS RDC
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2020/07/08
Re: [Rdkit-discuss] Mongo-RDKit Integration!
Patrick Fuller
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2020/07/08
[Rdkit-discuss] Mongo-RDKit Integration!
Christopher Zou
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2020/07/08
[Rdkit-discuss] How to split fused rings?
Fábio Oliveira
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2020/07/08
Re: [Rdkit-discuss] Is there someone who manages to compile rdkit Release_2020_03_4 from sources on a Mac?
Giuseppe Marco Randazzo
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2020/07/07
[Rdkit-discuss] Is there someone who manages to compile rdkit Release_2020_03_4 from sources on a Mac?
Francois Berenger
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2020/07/07
Re: [Rdkit-discuss] ConstrainedEmbed issue
Pavel Polishchuk
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2020/07/07
Re: [Rdkit-discuss] ConstrainedEmbed issue
Sunhwan Jo
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2020/07/07
Re: [Rdkit-discuss] ConstrainedEmbed issue
Sereina Riniker
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2020/07/07
Re: [Rdkit-discuss] ConstrainedEmbed issue
Sunhwan Jo
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2020/07/07
[Rdkit-discuss] ConstrainedEmbed issue
Pavel Polishchuk
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2020/07/02
[Rdkit-discuss] IndexError when generating 2D Pharmacophore Fingerprint
Fábio Oliveira
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2020/07/01
Re: [Rdkit-discuss] Figure copyright
Greg Landrum
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2020/07/01
[Rdkit-discuss] Figure copyright
Paul Zierep via Rdkit-discuss
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2020/06/30
Re: [Rdkit-discuss] Aligning target molecule onto reference molecules
Paolo Tosco
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2020/06/30
[Rdkit-discuss] Aligning target molecule onto reference molecules
Patel, Lara Anne via Rdkit-discuss
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2020/06/25
Re: [Rdkit-discuss] chemfp 1.6 and 3.4 releases
Andrew Dalke
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2020/06/25
[Rdkit-discuss] chemfp 1.6 and 3.4 releases
Andrew Dalke
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2020/06/24
[Rdkit-discuss] How to convert Isomeric SMILES to canonical SMILES
Goutam Mukherjee
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2020/06/24
Re: [Rdkit-discuss] Query about creating SMILES string of small chemical fragment
Chris Swain via Rdkit-discuss
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2020/06/22
[Rdkit-discuss] rdkit: get reasonable conformation of a small molecule with tri-phosphate from a smiles
Ming Hao
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2020/06/22
[Rdkit-discuss] Query about creating SMILES string of small chemical fragment
Goutam Mukherjee
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2020/06/21
Re: [Rdkit-discuss] How to add a caption/legend to a 2D SVG depiction of a molecule?
Francois Berenger
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2020/06/21
[Rdkit-discuss] How to add a caption/legend to a 2D SVG depiction of a molecule?
Francois Berenger
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2020/06/21
[Rdkit-discuss] Drawing R-groups and custom labels with subscripts
Ivan Khokhlov
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2020/06/18
[Rdkit-discuss] Using RGroupDecomposition with linking R Groups
James Wallace
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2020/06/17
[Rdkit-discuss] Issues with Java Compilation
Matthew Lardy
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2020/06/17
[Rdkit-discuss] Problem with AllChem.EmbedMolecule and/or MMFFOptimizeMolecule
Wojtek Plonka
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2020/06/16
Re: [Rdkit-discuss] Random structure generator based on chemical formula?
Jean-Marc Nuzillard
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2020/06/16
Re: [Rdkit-discuss] Random structure generator based on chemical formula?
Joshua Meyers
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2020/06/15
[Rdkit-discuss] Installing RDKit 2020.3 and Spyder 4.0 on Ubuntu 18.04 LTS
ITS RDC
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2020/06/15
Re: [Rdkit-discuss] Random structure generator based on chemical formula?
theozh
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2020/06/14
[Rdkit-discuss] About chirality in mol file
Eduardo Mayo
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2020/06/14
Re: [Rdkit-discuss] Random structure generator based on chemical formula?
Jan Halborg Jensen
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2020/06/14
[Rdkit-discuss] PandasTools
Eduardo Mayo
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2020/06/14
Re: [Rdkit-discuss] Random structure generator based on chemical formula?
Jan Halborg Jensen
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2020/06/13
Re: [Rdkit-discuss] Random structure generator based on chemical formula?
theozh
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2020/06/13
Re: [Rdkit-discuss] Random structure generator based on chemical formula?
Nils Weskamp
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2020/06/13
[Rdkit-discuss] Random structure generator based on chemical formula?
theozh
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2020/06/12
Re: [Rdkit-discuss] trying to figure out what an rdkit warning means
Bennion, Brian via Rdkit-discuss
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2020/06/12
Re: [Rdkit-discuss] trying to figure out what an rdkit warning means
Greg Landrum
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2020/06/11
Re: [Rdkit-discuss] trying to figure out what an rdkit warning means
Bennion, Brian via Rdkit-discuss
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2020/06/11
Re: [Rdkit-discuss] trying to figure out what an rdkit warning means
Greg Landrum
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2020/06/10
Re: [Rdkit-discuss] How to calculate Tanimoto similarity score between reactions
Greg Landrum
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2020/06/10
Re: [Rdkit-discuss] How to calculate Tanimoto similarity score between reactions
Francois Berenger
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2020/06/10
[Rdkit-discuss] trying to figure out what an rdkit warning means
Bennion, Brian via Rdkit-discuss
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2020/06/10
Re: [Rdkit-discuss] Scalability of Postgres cartridge
Ivan Tubert-Brohman
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2020/06/09
Re: [Rdkit-discuss] SMART reaction for closing rings
Shani Levi
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2020/06/09
[Rdkit-discuss] How to calculate Tanimoto similarity score between reactions
??????
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2020/06/09
[Rdkit-discuss] MolSanitizerError
Eduardo Mayo
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2020/06/09
Re: [Rdkit-discuss] Removing disconnected hydrogens
Alan Kerstjens Medina
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2020/06/09
[Rdkit-discuss] Removing disconnected hydrogens
Navid Shervani-Tabar
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2020/06/09
Re: [Rdkit-discuss] SMART reaction for closing rings
Greg Landrum
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2020/06/09
[Rdkit-discuss] SMART reaction for closing rings
Shani Levi
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2020/06/09
Re: [Rdkit-discuss] RMSD between molecules
Max Pinheiro Jr
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2020/06/08
[Rdkit-discuss] RMSD between molecules
Eduardo Mayo
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2020/06/08
[Rdkit-discuss] Install RDKit on Portable Apps
Vasos Panagiotopoulos +1-718-939-8595 Bioengineer-Financier
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2020/06/08
Re: [Rdkit-discuss] Scalability of Postgres cartridge
Finnerty, Jim via Rdkit-discuss
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2020/06/08
[Rdkit-discuss] CIx position at NIBR Cambridge, US
Stiefl, Nikolaus
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2020/06/08
Re: [Rdkit-discuss] Removing solvent and ions from dataset
Nicolas Bosc
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2020/06/08
Re: [Rdkit-discuss] Removing solvent and ions from dataset
Pierre-Marie Allard
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2020/06/08
Re: [Rdkit-discuss] Removing solvent and ions from dataset
Francois Berenger
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2020/06/06
[Rdkit-discuss] Removing solvent and ions from dataset
Max Pinheiro Jr
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2020/06/05
[Rdkit-discuss] Conformer issues
David Turnbull
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2020/06/05
[Rdkit-discuss] Preserve Chiral flag during GetMolFrags?
Good Eats
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2020/06/05
Re: [Rdkit-discuss] Scalability of Postgres cartridge
dmaziuk via Rdkit-discuss
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2020/06/05
Re: [Rdkit-discuss] Scalability of Postgres cartridge
Greg Landrum
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2020/06/04
Re: [Rdkit-discuss] PathToSubmol on atom indices?
Michal Krompiec
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2020/06/04
Re: [Rdkit-discuss] PathToSubmol on atom indices?
Chuang, Kangway
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2020/06/04
[Rdkit-discuss] PathToSubmol on atom indices?
Michal Krompiec
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2020/06/04
Re: [Rdkit-discuss] check if there is a path between atoms in fragmented molecule
Michal Krompiec
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2020/06/04
Re: [Rdkit-discuss] check if there is a path between atoms in fragmented molecule
Paolo Tosco
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2020/06/04
[Rdkit-discuss] check if there is a path between atoms in fragmented molecule
Michal Krompiec