Messages by Date
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2020/04/01
Re: [Rdkit-discuss] Synthetic Accessibility (SA) score
Axel Pahl
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2020/04/01
Re: [Rdkit-discuss] Synthetic Accessibility (SA) score
Ganesh Shahane
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2020/03/31
Re: [Rdkit-discuss] problem building from source - ‘CT_CHIRALITY_PROP_PREFIX’ is not a member of ‘schrodinger::mae’
Tim Dudgeon
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2020/03/31
[Rdkit-discuss] Looking for additional GSoC co-mentors
Greg Landrum
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2020/03/31
[Rdkit-discuss] Installing related issues
Navid Shervani-Tabar
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2020/03/30
Re: [Rdkit-discuss] Synthetic Accessibility (SA) score
Axel Pahl
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2020/03/30
[Rdkit-discuss] Synthetic Accessibility (SA) score
Ganesh Shahane
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2020/03/30
Re: [Rdkit-discuss] problem building from source - ‘CT_CHIRALITY_PROP_PREFIX’ is not a member of ‘schrodinger::mae’
Tim Dudgeon
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2020/03/30
Re: [Rdkit-discuss] problem building from source - ‘CT_CHIRALITY_PROP_PREFIX’ is not a member of ‘schrodinger::mae’
Paolo Tosco
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2020/03/30
Re: [Rdkit-discuss] In a pickle with pandas
Tim Dudgeon
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2020/03/30
[Rdkit-discuss] problem building from source - ‘CT_CHIRALITY_PROP_PREFIX’ is not a member of ‘schrodinger::mae’
Tim Dudgeon
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2020/03/30
Re: [Rdkit-discuss] In a pickle with pandas
Markus Heller
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2020/03/29
[Rdkit-discuss] 2020.03.1 RDKit Release
Greg Landrum
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2020/03/29
Re: [Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier?
Jean-Marc Nuzillard
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2020/03/29
Re: [Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier?
Jean-Marc Nuzillard
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2020/03/29
Re: [Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier?
Paolo Tosco
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2020/03/29
[Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier?
Jean-Marc Nuzillard
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2020/03/28
[Rdkit-discuss] oxidation number
Marco Stenta
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2020/03/27
[Rdkit-discuss] MMPA implementation in C++
Emanuel Ehmki
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2020/03/27
Re: [Rdkit-discuss] RDKit in C++
David Cosgrove
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2020/03/26
[Rdkit-discuss] Availability of command line scripts
Manish Sud
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2020/03/26
[Rdkit-discuss] chaining mcs and rgd properly
Dennis Moccia
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2020/03/26
Re: [Rdkit-discuss] Branched peptide MolFromHELM problem
Greg Landrum
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2020/03/25
[Rdkit-discuss] Branched peptide MolFromHELM problem
Graham Simpson
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2020/03/23
[Rdkit-discuss] (no subject)
Greg Landrum
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2020/03/23
Re: [Rdkit-discuss] Get the Exact Mass from a Molecular Formula field
Jason Biggs
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2020/03/23
[Rdkit-discuss] Get the Exact Mass from a Molecular Formula field
Pierre-Marie Allard
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2020/03/23
[Rdkit-discuss] Fwd: Save clusters
Omar H94
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2020/03/23
Re: [Rdkit-discuss] Save clusters
Paolo Tosco
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2020/03/23
[Rdkit-discuss] Save clusters
Francesco Coppola
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2020/03/22
Re: [Rdkit-discuss] The RDKit and GSoC 2020
Francois Berenger
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2020/03/19
Re: [Rdkit-discuss] The RDKit and GSoC 2020
JW Feng
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2020/03/17
Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator
Francois Berenger
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2020/03/17
Re: [Rdkit-discuss] Count rings in bicyclic compounds
Dan Nealschneider
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2020/03/17
Re: [Rdkit-discuss] Count rings in bicyclic compounds
Scalfani, Vincent
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2020/03/17
Re: [Rdkit-discuss] Categorizing carbocations
Omar H94
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2020/03/17
[Rdkit-discuss] Categorizing carbocations
Shani Levi
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2020/03/17
Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator
Chris Earnshaw
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2020/03/17
Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator
Greg Landrum
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2020/03/16
Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator
Jason Biggs
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2020/03/16
Re: [Rdkit-discuss] The RDKit and GSoC 2020
Taka Seri
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2020/03/16
Re: [Rdkit-discuss] MMFF Atoms type definitions
Alan Kerstjens Medina
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2020/03/16
Re: [Rdkit-discuss] MMFF Atoms type definitions
Paolo Tosco
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2020/03/16
[Rdkit-discuss] MMFF Atoms type definitions
Omar H94
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2020/03/16
Re: [Rdkit-discuss] The RDKit and GSoC 2020
Greg Landrum
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2020/03/16
Re: [Rdkit-discuss] The RDKit and GSoC 2020
Greg Landrum
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2020/03/15
Re: [Rdkit-discuss] The RDKit and GSoC 2020
Steven Kearnes via Rdkit-discuss
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2020/03/13
Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator
Greg Landrum
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2020/03/13
Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator
Jason Biggs
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2020/03/13
Re: [Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated.
Earl Higgins
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2020/03/13
Re: [Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated.
Paolo Tosco
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2020/03/13
Re: [Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated.
Paolo Tosco
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2020/03/13
[Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated.
Earl Higgins
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2020/03/13
Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator
Greg Landrum
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2020/03/12
Re: [Rdkit-discuss] RDkit/Anaconda: Fingerprints for a database
Omar H94
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2020/03/12
Re: [Rdkit-discuss] RDkit/Anaconda: Fingerprints for a database
Francois Berenger
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2020/03/12
[Rdkit-discuss] AdditionalOutput from FingerprintGenerator
Jason Biggs
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2020/03/12
[Rdkit-discuss] RDkit/Anaconda: Fingerprints for a database
Francesco Coppola
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2020/03/11
Re: [Rdkit-discuss] How to reduce file size when creating executables from RDKit?
theozh
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2020/03/11
Re: [Rdkit-discuss] How to reduce file size when creating executables from RDKit?
Greg Landrum
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2020/03/11
[Rdkit-discuss] How to reduce file size when creating executables from RDKit?
theozh
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2020/03/09
Re: [Rdkit-discuss] The RDKit and GSoC 2020
JW Feng
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2020/03/08
Re: [Rdkit-discuss] AllChem.ReplaceSubstructs question
Greg Landrum
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2020/03/08
Re: [Rdkit-discuss] multiple SMARTS that match only if in the same fragment
Greg Landrum
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2020/03/07
Re: [Rdkit-discuss] multiple SMARTS that match only if in the same fragment
Curt Fischer
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2020/03/07
Re: [Rdkit-discuss] multiple SMARTS that match only if in the same fragment
Curt Fischer
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2020/03/07
Re: [Rdkit-discuss] multiple SMARTS that match only if in the same fragment
Ivan Tubert-Brohman
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2020/03/07
[Rdkit-discuss] multiple SMARTS that match only if in the same fragment
Curt Fischer
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2020/03/06
Re: [Rdkit-discuss] The RDKit and GSoC 2020
Greg Landrum
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2020/03/06
Re: [Rdkit-discuss] The RDKit and GSoC 2020
Peter S. Shenkin
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2020/03/06
Re: [Rdkit-discuss] The RDKit and GSoC 2020
JW Feng
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2020/03/05
[Rdkit-discuss] AllChem.ReplaceSubstructs question
Markus Metz
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2020/03/05
Re: [Rdkit-discuss] Anaconda and RDkit
Alan Kerstjens Medina
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2020/03/05
Re: [Rdkit-discuss] Are any of the UGM talks recorded?
Jennifer Wei via Rdkit-discuss
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2020/03/05
Re: [Rdkit-discuss] Anaconda and RDkit
David Cosgrove
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2020/03/05
Re: [Rdkit-discuss] Anaconda and RDkit
Jenny h
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2020/03/05
[Rdkit-discuss] Anaconda and RDkit
Francesco Coppola
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2020/03/05
Re: [Rdkit-discuss] Are any of the UGM talks recorded?
Greg Landrum
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2020/03/04
Re: [Rdkit-discuss] Error parsing a MUTAG smiles
Brian Cole
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2020/03/04
[Rdkit-discuss] Error parsing a MUTAG smiles
Lewis Martin
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2020/03/04
[Rdkit-discuss] Are any of the UGM talks recorded?
Jennifer Wei via Rdkit-discuss
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2020/03/02
Re: [Rdkit-discuss] RDkit in Python vs. on PostgreSQL?
Thomas Strunz
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2020/03/01
[Rdkit-discuss] Substructure search with RDKit
theozh
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2020/02/28
Re: [Rdkit-discuss] Representing a Murcko Scaffold Extraction
Jose-Manuel Gally
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2020/02/28
Re: [Rdkit-discuss] Representing a Murcko Scaffold Extraction
Greg Landrum
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2020/02/28
[Rdkit-discuss] Representing a Murcko Scaffold Extraction
Jose Manuel Gally
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2020/02/27
[Rdkit-discuss] Creating a row of pharmacophore fingerprints
Antoine Dumas
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2020/02/26
Re: [Rdkit-discuss] RDKit in C++
topgunhaides .
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2020/02/26
Re: [Rdkit-discuss] RDKit in C++
David Cosgrove
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2020/02/26
Re: [Rdkit-discuss] RDKit in C++
Paolo Tosco
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2020/02/26
[Rdkit-discuss] RDKit in C++
topgunhaides .
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2020/02/26
Re: [Rdkit-discuss] RDkit in Python vs. on PostgreSQL?
Tim Dudgeon
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2020/02/26
Re: [Rdkit-discuss] Source of the solubility data?
Greg Landrum
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2020/02/26
Re: [Rdkit-discuss] RDkit in Python vs. on PostgreSQL?
Deepti Gupta via Rdkit-discuss
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2020/02/26
Re: [Rdkit-discuss] Source of the solubility data?
Gao Zhenting
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2020/02/25
Re: [Rdkit-discuss] Source of the solubility data?
Greg Landrum
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2020/02/25
Re: [Rdkit-discuss] RDkit in Python vs. on PostgreSQL?
Tim Dudgeon
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2020/02/25
Re: [Rdkit-discuss] Draw.MolsToGridImage error: got multiple values for keyword argument
Konrad Koehler via Rdkit-discuss
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2020/02/25
Re: [Rdkit-discuss] Draw.MolsToGridImage error: got multiple values for keyword argument
Paolo Tosco
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2020/02/25
[Rdkit-discuss] Draw.MolsToGridImage error: got multiple values for keyword argument
Konrad Koehler via Rdkit-discuss
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2020/02/25
Re: [Rdkit-discuss] Substructure match when using smarts containing more than one part
Alexis Parenty
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2020/02/25
Re: [Rdkit-discuss] Substructure match when using smarts containing more than one part
Greg Landrum
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2020/02/25
[Rdkit-discuss] Substructure match when using smarts containing more than one part
Alexis Parenty
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2020/02/25
[Rdkit-discuss] RDkit in Python vs. on PostgreSQL?
Deepti Gupta via Rdkit-discuss
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2020/02/24
[Rdkit-discuss] Source of the solubility data?
Gao Zhenting
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2020/02/24
Re: [Rdkit-discuss] Markush Enumeration.
Francois Berenger
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2020/02/24
Re: [Rdkit-discuss] What is the meaning of the output of rdkit.Chem.rdMolAlign.O3A.Align()?
Gao Zhenting
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2020/02/24
Re: [Rdkit-discuss] What is the meaning of the output of rdkit.Chem.rdMolAlign.O3A.Align()?
Paolo Tosco
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2020/02/24
Re: [Rdkit-discuss] What is the meaning of the output of rdkit.Chem.rdMolAlign.O3A.Align()?
Paolo Tosco
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2020/02/24
[Rdkit-discuss] What is the meaning of the output of rdkit.Chem.rdMolAlign.O3A.Align()?
Gao Zhenting
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2020/02/24
Re: [Rdkit-discuss] AI professional hiring information
Greg Landrum
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2020/02/24
Re: [Rdkit-discuss] Standardizer code from Java
Greg Landrum
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2020/02/24
[Rdkit-discuss] AI professional hiring information
BD
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2020/02/23
[Rdkit-discuss] The RDKit and GSoC 2020
Greg Landrum
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2020/02/23
Re: [Rdkit-discuss] Standardizer code from Java
Tim Dudgeon
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2020/02/22
Re: [Rdkit-discuss] How to protect atoms in specified location
Taka Seri
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2020/02/22
[Rdkit-discuss] How to protect atoms in specified location
??????
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2020/02/22
[Rdkit-discuss] Getting Started with the RDKit in Java
Tim Dudgeon
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2020/02/21
Re: [Rdkit-discuss] Pharmacophore Fingerprints
Paolo Tosco
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2020/02/21
[Rdkit-discuss] Pharmacophore Fingerprints
Antoine Dumas
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2020/02/21
Re: [Rdkit-discuss] Markush Enumeration.
Paolo Tosco
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2020/02/21
Re: [Rdkit-discuss] conformations for cycles with multiple stereocenters
Paolo Tosco
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2020/02/21
[Rdkit-discuss] conformations for cycles with multiple stereocenters
Pavel Polishchuk
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2020/02/21
[Rdkit-discuss] Markush Enumeration.
Jitender Verma
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2020/02/19
Re: [Rdkit-discuss] Inconsistent sanitization of fragments
Puck van Gerwen
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2020/02/18
Re: [Rdkit-discuss] Inconsistent sanitization of fragments
Paolo Tosco
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2020/02/18
Re: [Rdkit-discuss] Inconsistent sanitization of fragments
Puck van Gerwen
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2020/02/18
Re: [Rdkit-discuss] Inconsistent sanitization of fragments
Paolo Tosco
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2020/02/18
Re: [Rdkit-discuss] Inconsistent sanitization of fragments
Puck van Gerwen
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2020/02/17
Re: [Rdkit-discuss] Inconsistent sanitization of fragments
Paolo Tosco
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2020/02/13
Re: [Rdkit-discuss] RDKit Cartridge mol_to_svg parameters
David Cosgrove
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2020/02/13
Re: [Rdkit-discuss] RDKit Cartridge mol_to_svg parameters
Greg Landrum
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2020/02/13
Re: [Rdkit-discuss] RDKit Cartridge mol_to_svg parameters
dmaziuk via Rdkit-discuss
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2020/02/13
Re: [Rdkit-discuss] PDB file format and dummy atoms
Paolo Tosco
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2020/02/13
[Rdkit-discuss] PDB file format and dummy atoms
Gabriele Macari
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2020/02/13
Re: [Rdkit-discuss] Extended Huckel Matrices
Zan Mahmood via Rdkit-discuss
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2020/02/13
Re: [Rdkit-discuss] RDKit Cartridge mol_to_svg parameters
David Cosgrove
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2020/02/13
Re: [Rdkit-discuss] RDKit Cartridge mol_to_svg parameters
Thomas Strunz
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2020/02/13
Re: [Rdkit-discuss] Extended Huckel Matrices
Greg Landrum
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2020/02/13
[Rdkit-discuss] RDKit Cartridge mol_to_svg parameters
Thomas Strunz
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2020/02/12
[Rdkit-discuss] Extended Huckel Matrices
Zan Mahmood via Rdkit-discuss
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2020/02/12
Re: [Rdkit-discuss] Is it possible to create a reaction SMARTS with dative bonds?
Greg Landrum
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2020/02/12
Re: [Rdkit-discuss] Is it possible to create a reaction SMARTS with dative bonds?
Grzegorz Skoraczyński
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2020/02/12
Re: [Rdkit-discuss] Is it possible to create a reaction SMARTS with dative bonds?
Greg Landrum
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2020/02/12
[Rdkit-discuss] Is it possible to create a reaction SMARTS with dative bonds?
Grzegorz Skoraczyński
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2020/02/12
Re: [Rdkit-discuss] Inconsistent sanitization of fragments
Paolo Tosco
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2020/02/12
[Rdkit-discuss] Inconsistent sanitization of fragments
Puck van Gerwen
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2020/02/10
Re: [Rdkit-discuss] Doing substructure search as quickly as possible...
Maciek Wójcikowski
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2020/02/10
Re: [Rdkit-discuss] Doing substructure search as quickly as possible...
Maciek Wójcikowski
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2020/02/10
Re: [Rdkit-discuss] Doing substructure search as quickly as possible...
Nils Weskamp
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2020/02/10
Re: [Rdkit-discuss] Doing substructure search as quickly as possible...
Alexis Parenty
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2020/02/10
Re: [Rdkit-discuss] Doing substructure search as quickly as possible...
Maciek Wójcikowski
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2020/02/10
Re: [Rdkit-discuss] ?==?utf-8?q? Doing substructure search as quickly as possible...
gregori
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2020/02/10
[Rdkit-discuss] Doing substructure search as quickly as possible...
Alexis Parenty
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2020/02/09
Re: [Rdkit-discuss] SMILES/SMARTS codes that match multiple atoms
Chris Earnshaw
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2020/02/09
Re: [Rdkit-discuss] SMILES/SMARTS codes that match multiple atoms
Chris Earnshaw
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2020/02/08
Re: [Rdkit-discuss] SMILES/SMARTS codes that match multiple atoms
Andrew Dalke
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2020/02/08
[Rdkit-discuss] SMILES/SMARTS codes that match multiple atoms
Janusz Petkowski
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2020/02/07
Re: [Rdkit-discuss] Drawing the sum of reactive molecules
Taka Seri
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2020/02/07
[Rdkit-discuss] Drawing the sum of reactive molecules
Pablo Ramos
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2020/02/03
[Rdkit-discuss] limit the execution time of the "EmbedMultipleConfs"
topgunhaides .
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2020/02/03
[Rdkit-discuss] RWMols, sanitization & fingerprints
Alan Kerstjens Medina
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2020/02/03
[Rdkit-discuss] Building on MacBook
David Cosgrove
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2020/02/02
Re: [Rdkit-discuss] create a cations
Jan Halborg Jensen
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2020/02/02
[Rdkit-discuss] create a cations
Shani Levi
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2020/01/30
[Rdkit-discuss] PandasTools.FrameToGridImage and multiple legendsCol
Markus Heller
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2020/01/30
Re: [Rdkit-discuss] Smarts notation for aromatic regioisomers
Alexis Parenty
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2020/01/30
Re: [Rdkit-discuss] Smarts notation for aromatic regioisomers
Greg Landrum
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2020/01/29
[Rdkit-discuss] Save the Date: 2020 RDKit UGM, 6-8 October in Berlin
Greg Landrum
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2020/01/29
Re: [Rdkit-discuss] Smarts notation for aromatic regioisomers
Alexis Parenty
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2020/01/29
Re: [Rdkit-discuss] Smarts notation for aromatic regioisomers
Greg Landrum
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2020/01/29
Re: [Rdkit-discuss] Smarts notation for aromatic regioisomers
Chris Earnshaw
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2020/01/29
[Rdkit-discuss] Smarts notation for aromatic regioisomers
Alexis Parenty
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2020/01/26
Re: [Rdkit-discuss] How does rdkit cartridge work?
Greg Landrum
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2020/01/26
Re: [Rdkit-discuss] How does rdkit cartridge work?
Thomas Strunz
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2020/01/26
Re: [Rdkit-discuss] How does rdkit cartridge work?
Tim Dudgeon
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2020/01/25
[Rdkit-discuss] Tautomer Canonicalization discussion thread
Greg Landrum
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2020/01/24
Re: [Rdkit-discuss] How does rdkit cartridge work?
Greg Landrum
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2020/01/24
Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines
Thomas Strunz
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2020/01/24
[Rdkit-discuss] How does rdkit cartridge work?
Chicago Ji
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2020/01/24
Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines
Jan Holst Jensen
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2020/01/24
Re: [Rdkit-discuss] Highlighting some parts of a structure
Greg Landrum
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2020/01/24
Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines
Thomas Strunz
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2020/01/23
Re: [Rdkit-discuss] RDKit upgrade issue
Paolo Tosco
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2020/01/23
Re: [Rdkit-discuss] RDKit upgrade issue
Navid Shervani-Tabar
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2020/01/23
Re: [Rdkit-discuss] RDKit upgrade issue
Paolo Tosco
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2020/01/23
Re: [Rdkit-discuss] RDKit upgrade issue
Navid Shervani-Tabar
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2020/01/23
Re: [Rdkit-discuss] Highlighting some parts of a structure
Alexis Parenty
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2020/01/23
[Rdkit-discuss] RDKit upgrade issue
Navid Shervani-Tabar
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2020/01/23
Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines
Maciek Wójcikowski
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2020/01/23
Re: [Rdkit-discuss] acepentalene aromaticity perception
Greg Landrum
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2020/01/23
Re: [Rdkit-discuss] Highlighting some parts of a structure
Greg Landrum
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2020/01/22
Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines
Thomas Strunz
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2020/01/22
[Rdkit-discuss] Highlighting some parts of a structure
Alexis Parenty
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2020/01/22
Re: [Rdkit-discuss] acepentalene aromaticity perception
Peter S. Shenkin
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2020/01/22
[Rdkit-discuss] last call for mmpdb funding
Andrew Dalke
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2020/01/22
Re: [Rdkit-discuss] acepentalene aromaticity perception
Andrew Dalke
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2020/01/22
Re: [Rdkit-discuss] acepentalene aromaticity perception
Peter S. Shenkin
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2020/01/22
Re: [Rdkit-discuss] acepentalene aromaticity perception
Greg Landrum
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2020/01/21
Re: [Rdkit-discuss] SMARTS and ring closure
Jean-Marc Nuzillard