rdkit-discuss  

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• • Re: [Rdkit-discuss] problem building from source - ‘CT_CHIRALITY_PROP_PREFIX’ is not a member of ‘schrodinger::mae’ Tim Dudgeon
  • Re: [Rdkit-discuss] problem building from source - ‘CT_CHIRALITY_PROP_PREFIX’ is not a member of ‘schrodinger::mae’ Tim Dudgeon
• Re: [Rdkit-discuss] In a pickle with pandas Markus Heller
  • Re: [Rdkit-discuss] In a pickle with pandas Tim Dudgeon
  • Re: [Rdkit-discuss] In a pickle with pandas Jincai Yang
• [Rdkit-discuss] 2020.03.1 RDKit Release Greg Landrum
• [Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier? Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier? Paolo Tosco
  • Re: [Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier? Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier? Jean-Marc Nuzillard
• [Rdkit-discuss] oxidation number Marco Stenta
• [Rdkit-discuss] MMPA implementation in C++ Emanuel Ehmki
• [Rdkit-discuss] Availability of command line scripts Manish Sud
• [Rdkit-discuss] chaining mcs and rgd properly Dennis Moccia
• [Rdkit-discuss] Branched peptide MolFromHELM problem Graham Simpson
  • Re: [Rdkit-discuss] Branched peptide MolFromHELM problem Greg Landrum
• [Rdkit-discuss] Get the Exact Mass from a Molecular Formula field Pierre-Marie Allard
  • Re: [Rdkit-discuss] Get the Exact Mass from a Molecular Formula field Jason Biggs
• [Rdkit-discuss] Save clusters Francesco Coppola
  • Re: [Rdkit-discuss] Save clusters Paolo Tosco
  • [Rdkit-discuss] Fwd: Save clusters Omar H94
• Re: [Rdkit-discuss] Count rings in bicyclic compounds Scalfani, Vincent
  • Re: [Rdkit-discuss] Count rings in bicyclic compounds Dan Nealschneider
• [Rdkit-discuss] Categorizing carbocations Shani Levi
  • Re: [Rdkit-discuss] Categorizing carbocations Omar H94
• [Rdkit-discuss] MMFF Atoms type definitions Omar H94
  • Re: [Rdkit-discuss] MMFF Atoms type definitions Paolo Tosco
  • Re: [Rdkit-discuss] MMFF Atoms type definitions Alan Kerstjens Medina
• [Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated. Earl Higgins
  • Re: [Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated. Paolo Tosco
  • Re: [Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated. Earl Higgins
  • Re: [Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated. Paolo Tosco
• [Rdkit-discuss] AdditionalOutput from FingerprintGenerator Jason Biggs
  • Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator Greg Landrum
  • Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator Jason Biggs
  • Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator Greg Landrum
  • Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator Jason Biggs
  • Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator Greg Landrum
  • Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator Chris Earnshaw
  • Re: [Rdkit-discuss] AdditionalOutput from FingerprintGenerator Francois Berenger
• [Rdkit-discuss] RDkit/Anaconda: Fingerprints for a database Francesco Coppola
  • Re: [Rdkit-discuss] RDkit/Anaconda: Fingerprints for a database Francois Berenger
  • Re: [Rdkit-discuss] RDkit/Anaconda: Fingerprints for a database Omar H94
• [Rdkit-discuss] How to reduce file size when creating executables from RDKit? theozh
  • Re: [Rdkit-discuss] How to reduce file size when creating executables from RDKit? Greg Landrum
  • Re: [Rdkit-discuss] How to reduce file size when creating executables from RDKit? theozh
• [Rdkit-discuss] multiple SMARTS that match only if in the same fragment Curt Fischer
  • Re: [Rdkit-discuss] multiple SMARTS that match only if in the same fragment Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] multiple SMARTS that match only if in the same fragment Curt Fischer
  • Re: [Rdkit-discuss] multiple SMARTS that match only if in the same fragment Curt Fischer
  • Re: [Rdkit-discuss] multiple SMARTS that match only if in the same fragment Greg Landrum
• [Rdkit-discuss] AllChem.ReplaceSubstructs question Markus Metz
  • Re: [Rdkit-discuss] AllChem.ReplaceSubstructs question Greg Landrum
• [Rdkit-discuss] Anaconda and RDkit Francesco Coppola
  • Re: [Rdkit-discuss] Anaconda and RDkit Jenny h
  • Re: [Rdkit-discuss] Anaconda and RDkit David Cosgrove
  • Re: [Rdkit-discuss] Anaconda and RDkit Alan Kerstjens Medina
• [Rdkit-discuss] Error parsing a MUTAG smiles Lewis Martin
  • Re: [Rdkit-discuss] Error parsing a MUTAG smiles Brian Cole
• [Rdkit-discuss] Are any of the UGM talks recorded? Jennifer Wei via Rdkit-discuss
  • Re: [Rdkit-discuss] Are any of the UGM talks recorded? Greg Landrum
  • Re: [Rdkit-discuss] Are any of the UGM talks recorded? Jennifer Wei via Rdkit-discuss
• [Rdkit-discuss] Substructure search with RDKit theozh
• [Rdkit-discuss] Representing a Murcko Scaffold Extraction Jose Manuel Gally
  • Re: [Rdkit-discuss] Representing a Murcko Scaffold Extraction Greg Landrum
  • Re: [Rdkit-discuss] Representing a Murcko Scaffold Extraction Jose-Manuel Gally
• [Rdkit-discuss] Creating a row of pharmacophore fingerprints Antoine Dumas
• [Rdkit-discuss] RDKit in C++ topgunhaides .
  • Re: [Rdkit-discuss] RDKit in C++ Paolo Tosco
  • Re: [Rdkit-discuss] RDKit in C++ David Cosgrove
  • Re: [Rdkit-discuss] RDKit in C++ topgunhaides .
  • Re: [Rdkit-discuss] RDKit in C++ David Cosgrove
• [Rdkit-discuss] Draw.MolsToGridImage error: got multiple values for keyword argument Konrad Koehler via Rdkit-discuss
  • Re: [Rdkit-discuss] Draw.MolsToGridImage error: got multiple values for keyword argument Paolo Tosco
  • Re: [Rdkit-discuss] Draw.MolsToGridImage error: got multiple values for keyword argument Konrad Koehler via Rdkit-discuss
• [Rdkit-discuss] Substructure match when using smarts containing more than one part Alexis Parenty
  • Re: [Rdkit-discuss] Substructure match when using smarts containing more than one part Greg Landrum
  • Re: [Rdkit-discuss] Substructure match when using smarts containing more than one part Alexis Parenty
• [Rdkit-discuss] RDkit in Python vs. on PostgreSQL? Deepti Gupta via Rdkit-discuss
  • Re: [Rdkit-discuss] RDkit in Python vs. on PostgreSQL? Tim Dudgeon
  • Re: [Rdkit-discuss] RDkit in Python vs. on PostgreSQL? Deepti Gupta via Rdkit-discuss
  • Re: [Rdkit-discuss] RDkit in Python vs. on PostgreSQL? Tim Dudgeon
  • Re: [Rdkit-discuss] RDkit in Python vs. on PostgreSQL? Thomas Strunz
• [Rdkit-discuss] Source of the solubility data? Gao Zhenting
  • Re: [Rdkit-discuss] Source of the solubility data? Greg Landrum
  • Re: [Rdkit-discuss] Source of the solubility data? Gao Zhenting
  • Re: [Rdkit-discuss] Source of the solubility data? Greg Landrum
• [Rdkit-discuss] What is the meaning of the output of rdkit.Chem.rdMolAlign.O3A.Align()? Gao Zhenting
  • Re: [Rdkit-discuss] What is the meaning of the output of rdkit.Chem.rdMolAlign.O3A.Align()? Paolo Tosco
  • Re: [Rdkit-discuss] What is the meaning of the output of rdkit.Chem.rdMolAlign.O3A.Align()? Paolo Tosco
  • Re: [Rdkit-discuss] What is the meaning of the output of rdkit.Chem.rdMolAlign.O3A.Align()? Gao Zhenting
• [Rdkit-discuss] AI professional hiring information BD
  • Re: [Rdkit-discuss] AI professional hiring information Greg Landrum
• [Rdkit-discuss] The RDKit and GSoC 2020 Greg Landrum
  • Re: [Rdkit-discuss] The RDKit and GSoC 2020 JW Feng
  • Re: [Rdkit-discuss] The RDKit and GSoC 2020 Peter S. Shenkin
  • Re: [Rdkit-discuss] The RDKit and GSoC 2020 Greg Landrum
  • Re: [Rdkit-discuss] The RDKit and GSoC 2020 JW Feng
  • Re: [Rdkit-discuss] The RDKit and GSoC 2020 Steven Kearnes via Rdkit-discuss
  • Re: [Rdkit-discuss] The RDKit and GSoC 2020 Greg Landrum
  • Re: [Rdkit-discuss] The RDKit and GSoC 2020 Taka Seri
  • Re: [Rdkit-discuss] The RDKit and GSoC 2020 JW Feng
  • Re: [Rdkit-discuss] The RDKit and GSoC 2020 Francois Berenger
  • Re: [Rdkit-discuss] The RDKit and GSoC 2020 Greg Landrum
• [Rdkit-discuss] How to protect atoms in specified location ??????
  • Re: [Rdkit-discuss] How to protect atoms in specified location Taka Seri
• [Rdkit-discuss] Getting Started with the RDKit in Java Tim Dudgeon
• [Rdkit-discuss] Pharmacophore Fingerprints Antoine Dumas
  • Re: [Rdkit-discuss] Pharmacophore Fingerprints Paolo Tosco
• [Rdkit-discuss] conformations for cycles with multiple stereocenters Pavel Polishchuk
  • Re: [Rdkit-discuss] conformations for cycles with multiple stereocenters Paolo Tosco
• [Rdkit-discuss] Markush Enumeration. Jitender Verma
  • Re: [Rdkit-discuss] Markush Enumeration. Paolo Tosco
  • Re: [Rdkit-discuss] Markush Enumeration. Francois Berenger
• [Rdkit-discuss] PDB file format and dummy atoms Gabriele Macari
  • Re: [Rdkit-discuss] PDB file format and dummy atoms Paolo Tosco
• [Rdkit-discuss] RDKit Cartridge mol_to_svg parameters Thomas Strunz
  • Re: [Rdkit-discuss] RDKit Cartridge mol_to_svg parameters Thomas Strunz
  • Re: [Rdkit-discuss] RDKit Cartridge mol_to_svg parameters David Cosgrove
  • Re: [Rdkit-discuss] RDKit Cartridge mol_to_svg parameters dmaziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] RDKit Cartridge mol_to_svg parameters Greg Landrum
  • Re: [Rdkit-discuss] RDKit Cartridge mol_to_svg parameters David Cosgrove
• [Rdkit-discuss] Extended Huckel Matrices Zan Mahmood via Rdkit-discuss
  • Re: [Rdkit-discuss] Extended Huckel Matrices Greg Landrum
  • Re: [Rdkit-discuss] Extended Huckel Matrices Zan Mahmood via Rdkit-discuss
• [Rdkit-discuss] Is it possible to create a reaction SMARTS with dative bonds? Grzegorz Skoraczyński
  • Re: [Rdkit-discuss] Is it possible to create a reaction SMARTS with dative bonds? Greg Landrum
  • Re: [Rdkit-discuss] Is it possible to create a reaction SMARTS with dative bonds? Grzegorz Skoraczyński
  • Re: [Rdkit-discuss] Is it possible to create a reaction SMARTS with dative bonds? Greg Landrum
• [Rdkit-discuss] Inconsistent sanitization of fragments Puck van Gerwen
  • Re: [Rdkit-discuss] Inconsistent sanitization of fragments Paolo Tosco
  • Re: [Rdkit-discuss] Inconsistent sanitization of fragments Paolo Tosco
  • Re: [Rdkit-discuss] Inconsistent sanitization of fragments Puck van Gerwen
  • Re: [Rdkit-discuss] Inconsistent sanitization of fragments Paolo Tosco
  • Re: [Rdkit-discuss] Inconsistent sanitization of fragments Puck van Gerwen
  • Re: [Rdkit-discuss] Inconsistent sanitization of fragments Paolo Tosco
  • Re: [Rdkit-discuss] Inconsistent sanitization of fragments Puck van Gerwen
• [Rdkit-discuss] Doing substructure search as quickly as possible... Alexis Parenty
  • Re: [Rdkit-discuss] ?==?utf-8?q? Doing substructure search as quickly as possible... gregori
  • Re: [Rdkit-discuss] Doing substructure search as quickly as possible... Maciek Wójcikowski
  • Re: [Rdkit-discuss] Doing substructure search as quickly as possible... Alexis Parenty
  • Re: [Rdkit-discuss] Doing substructure search as quickly as possible... Nils Weskamp
  • Re: [Rdkit-discuss] Doing substructure search as quickly as possible... Maciek Wójcikowski
  • Re: [Rdkit-discuss] Doing substructure search as quickly as possible... Maciek Wójcikowski
• [Rdkit-discuss] SMILES/SMARTS codes that match multiple atoms Janusz Petkowski
  • Re: [Rdkit-discuss] SMILES/SMARTS codes that match multiple atoms Andrew Dalke
  • Re: [Rdkit-discuss] SMILES/SMARTS codes that match multiple atoms Chris Earnshaw
  • Re: [Rdkit-discuss] SMILES/SMARTS codes that match multiple atoms Chris Earnshaw
• [Rdkit-discuss] Drawing the sum of reactive molecules Pablo Ramos
  • Re: [Rdkit-discuss] Drawing the sum of reactive molecules Taka Seri
• [Rdkit-discuss] limit the execution time of the "EmbedMultipleConfs" topgunhaides .
• [Rdkit-discuss] RWMols, sanitization & fingerprints Alan Kerstjens Medina
• [Rdkit-discuss] Building on MacBook David Cosgrove
• [Rdkit-discuss] create a cations Shani Levi
  • Re: [Rdkit-discuss] create a cations Jan Halborg Jensen
• [Rdkit-discuss] PandasTools.FrameToGridImage and multiple legendsCol Markus Heller
• [Rdkit-discuss] Save the Date: 2020 RDKit UGM, 6-8 October in Berlin Greg Landrum
• [Rdkit-discuss] Smarts notation for aromatic regioisomers Alexis Parenty
  • Re: [Rdkit-discuss] Smarts notation for aromatic regioisomers Chris Earnshaw
  • Re: [Rdkit-discuss] Smarts notation for aromatic regioisomers Greg Landrum
  • Re: [Rdkit-discuss] Smarts notation for aromatic regioisomers Alexis Parenty
  • Re: [Rdkit-discuss] Smarts notation for aromatic regioisomers Greg Landrum
  • Re: [Rdkit-discuss] Smarts notation for aromatic regioisomers Alexis Parenty
• [Rdkit-discuss] Tautomer Canonicalization discussion thread Greg Landrum
• [Rdkit-discuss] How does rdkit cartridge work? Chicago Ji
  • Re: [Rdkit-discuss] How does rdkit cartridge work? Greg Landrum
  • Re: [Rdkit-discuss] How does rdkit cartridge work? Tim Dudgeon
  • Re: [Rdkit-discuss] How does rdkit cartridge work? Thomas Strunz
  • Re: [Rdkit-discuss] How does rdkit cartridge work? Greg Landrum
• [Rdkit-discuss] RDKit upgrade issue Navid Shervani-Tabar
  • Re: [Rdkit-discuss] RDKit upgrade issue Navid Shervani-Tabar
  • Re: [Rdkit-discuss] RDKit upgrade issue Paolo Tosco
  • Re: [Rdkit-discuss] RDKit upgrade issue Navid Shervani-Tabar
  • Re: [Rdkit-discuss] RDKit upgrade issue Paolo Tosco
• [Rdkit-discuss] Highlighting some parts of a structure Alexis Parenty
  • Re: [Rdkit-discuss] Highlighting some parts of a structure Greg Landrum
  • Re: [Rdkit-discuss] Highlighting some parts of a structure Alexis Parenty
  • Re: [Rdkit-discuss] Highlighting some parts of a structure Greg Landrum
• [Rdkit-discuss] last call for mmpdb funding Andrew Dalke
• [Rdkit-discuss] Compiling rdkit-Release_2019_09_3 with python 3.7.5 and gnu gcc, g++ on MacOS 10.15 Zoltan Takacs
  • Re: [Rdkit-discuss] Compiling rdkit-Release_2019_09_3 with python 3.7.5 and gnu gcc, g++ on MacOS 10.15 Greg Landrum
  • Re: [Rdkit-discuss] Compiling rdkit-Release_2019_09_3 with python 3.7.5 and gnu gcc, g++ on MacOS 10.15 Zoltan Takacs
  • Re: [Rdkit-discuss] Compiling rdkit-Release_2019_09_3 with python 3.7.5 and gnu gcc, g++ on MacOS 10.15 Francois Berenger
• [Rdkit-discuss] SMARTS and ring closure Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] [EXTERNAL] SMARTS and ring closure Richard Hall
  • Re: [Rdkit-discuss] SMARTS and ring closure Brice Hoffmann
  • Re: [Rdkit-discuss] SMARTS and ring closure Jean-Marc Nuzillard
• Re: [Rdkit-discuss] Interactive plots in Jupyter notebooks (Chris Swain) Chris Swain via Rdkit-discuss
• [Rdkit-discuss] Problems with wildcard atoms in a sdf import Michael Wleklinski
• [Rdkit-discuss] Interactive plots in Jupyter notebooks Chris Swain via Rdkit-discuss
  • Re: [Rdkit-discuss] Interactive plots in Jupyter notebooks Axel Pahl
  • Re: [Rdkit-discuss] Interactive plots in Jupyter notebooks Jennifer Hemmerich
  • Re: [Rdkit-discuss] Interactive plots in Jupyter notebooks Jan Halborg Jensen
• [Rdkit-discuss] Multi-threaded conformer generation question topgunhaides .
  • [Rdkit-discuss] if you are a RDKit user in Japan and you are free between Mar. 19-20 2020 Francois Berenger
• [Rdkit-discuss] RD Kit Cartridge Postgresql upgrade Webster Homer
  • Re: [Rdkit-discuss] RD Kit Cartridge Postgresql upgrade Greg Landrum
  • Re: [Rdkit-discuss] RD Kit Cartridge Postgresql upgrade dmaziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] RD Kit Cartridge Postgresql upgrade Tim Dudgeon
• [Rdkit-discuss] multi-threaded conformer generation issues topgunhaides .

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