rdkit-discuss  

Messages by Thread

• [Rdkit-discuss] MolChemicalFeature.h installed? Paul Emsley
  • Re: [Rdkit-discuss] MolChemicalFeature.h installed? Greg Landrum
• [Rdkit-discuss] help prioritize feature additions to the RDKit Greg Landrum
• [Rdkit-discuss] MolFileAtomLine() massDiff Paul Emsley
  • Re: [Rdkit-discuss] MolFileAtomLine() massDiff Greg Landrum
• [Rdkit-discuss] Linking issues Nicholas Firth
  • Re: [Rdkit-discuss] Linking issues JP
  • Re: [Rdkit-discuss] Linking issues Nicholas Firth
  • Re: [Rdkit-discuss] Linking issues Greg Landrum
  • Re: [Rdkit-discuss] Linking issues Paul Emsley
  • Re: [Rdkit-discuss] Linking issues Nicholas Firth
  • Re: [Rdkit-discuss] Linking issues Greg Landrum
  • Re: [Rdkit-discuss] Linking issues Nicholas Firth
• [Rdkit-discuss] Two ReplaceSubstructs questions. JP
  • Re: [Rdkit-discuss] Two ReplaceSubstructs questions. Greg Landrum
• [Rdkit-discuss] RDKit/cmake picks wrong/default python libs? Paul Emsley
  • Re: [Rdkit-discuss] RDKit/cmake picks wrong/default python libs? Paul Emsley
• [Rdkit-discuss] Molecule with no atoms, so is it valid? JP
  • Re: [Rdkit-discuss] Molecule with no atoms, so is it valid? Stiefl, Nikolaus
  • Re: [Rdkit-discuss] Molecule with no atoms, so is it valid? JP
  • Re: [Rdkit-discuss] Molecule with no atoms, so is it valid? Greg Landrum
  • Re: [Rdkit-discuss] Molecule with no atoms, so is it valid? JP
  • Re: [Rdkit-discuss] Molecule with no atoms, so is it valid? Andrew Dalke
• [Rdkit-discuss] Feature Request: Not possible to use ForwardSDMolSupplier to read from standard in JP
  • Re: [Rdkit-discuss] Feature Request: Not possible to use ForwardSDMolSupplier to read from standard in Greg Landrum
  • Re: [Rdkit-discuss] Feature Request: Not possible to use ForwardSDMolSupplier to read from standard in JP
• [Rdkit-discuss] Feature Request: Some more detail in error/warning messages (line #) JP
  • Re: [Rdkit-discuss] Feature Request: Some more detail in error/warning messages (line #) Greg Landrum
• [Rdkit-discuss] Able to read molecule but not to write it... JP
  • Re: [Rdkit-discuss] Able to read molecule but not to write it... Greg Landrum
  • Re: [Rdkit-discuss] Able to read molecule but not to write it... JP
  • Re: [Rdkit-discuss] Able to read molecule but not to write it... Greg Landrum
• [Rdkit-discuss] RDKit and InchI JP
  • Re: [Rdkit-discuss] RDKit and InchI JP
  • Re: [Rdkit-discuss] RDKit and InchI Eddie Cao
  • Re: [Rdkit-discuss] RDKit and InchI JP
• [Rdkit-discuss] One more thing about reading/writing to gz files JP
  • Re: [Rdkit-discuss] One more thing about reading/writing to gz files Greg Landrum
  • Re: [Rdkit-discuss] One more thing about reading/writing to gz files JP
  • Re: [Rdkit-discuss] One more thing about reading/writing to gz files Greg Landrum
  • Re: [Rdkit-discuss] One more thing about reading/writing to gz files JP
  • Re: [Rdkit-discuss] One more thing about reading/writing to gz files Greg Landrum
  • Re: [Rdkit-discuss] One more thing about reading/writing to gz files Andrew Dalke
  • Re: [Rdkit-discuss] One more thing about reading/writing to gz files Greg Landrum
  • Re: [Rdkit-discuss] One more thing about reading/writing to gz files Andrew Dalke
• [Rdkit-discuss] new atom indices in EditableMol Andrew Dalke
  • Re: [Rdkit-discuss] new atom indices in EditableMol Greg Landrum
  • Re: [Rdkit-discuss] new atom indices in EditableMol Andrew Dalke
• [Rdkit-discuss] mac users: anyone willing/able to help test a homebrew formula for installing the RDKit? Greg Landrum
• [Rdkit-discuss] Useful feature (kind of lost in new RDKit version) JP
  • Re: [Rdkit-discuss] Useful feature (kind of lost in new RDKit version) Greg Landrum
  • Re: [Rdkit-discuss] Useful feature (kind of lost in new RDKit version) JP
• [Rdkit-discuss] 2011.12 (Q4 2011) RDKit release Greg Landrum
  • Re: [Rdkit-discuss] 2011.12 (Q4 2011) RDKit release JP
  • Re: [Rdkit-discuss] 2011.12 (Q4 2011) RDKit release Greg Landrum
  • Re: [Rdkit-discuss] 2011.12 (Q4 2011) RDKit release JP
• [Rdkit-discuss] UFF energy question(s)... JP
  • Re: [Rdkit-discuss] UFF energy question(s)... Stiefl, Nikolaus
  • Re: [Rdkit-discuss] UFF energy question(s)... JP
  • Re: [Rdkit-discuss] UFF energy question(s)... Greg Landrum
  • Re: [Rdkit-discuss] UFF energy question(s)... Geoff Hutchison
  • Re: [Rdkit-discuss] UFF energy question(s)... JP
  • Re: [Rdkit-discuss] UFF energy question(s)... JP
  • Re: [Rdkit-discuss] UFF energy question(s)... Greg Landrum
  • Re: [Rdkit-discuss] UFF energy question(s)... JP
• [Rdkit-discuss] Gobbi_Pharm2D Paul . Czodrowski
  • Re: [Rdkit-discuss] Gobbi_Pharm2D Paul . Czodrowski
• [Rdkit-discuss] Mol2 Format problem ? Can't kekulize mol -- but with a twist. JP
  • Re: [Rdkit-discuss] Mol2 Format problem ? Can't kekulize mol -- but with a twist. Stiefl, Nikolaus
  • Re: [Rdkit-discuss] Mol2 Format problem ? Can't kekulize mol -- but with a twist. JP
  • Re: [Rdkit-discuss] Mol2 Format problem ? Can't kekulize mol -- but with a twist. Stiefl, Nikolaus
• [Rdkit-discuss] Documentation Update Greg Landrum
  • Re: [Rdkit-discuss] Documentation Update JP
  • Re: [Rdkit-discuss] Documentation Update Greg Landrum
• [Rdkit-discuss] Beta of Q4 2011 release available Greg Landrum
• [Rdkit-discuss] build issue with sample.cpp Gonzalo Colmenarejo-Sanchez
  • Re: [Rdkit-discuss] build issue with sample.cpp Riccardo Vianello
  • Re: [Rdkit-discuss] build issue with sample.cpp Greg Landrum
• [Rdkit-discuss] RDKit at the Knime UGM Greg Landrum
• [Rdkit-discuss] Building the RDKit on CentOS 5.7 Greg Landrum
  • Re: [Rdkit-discuss] Building the RDKit on CentOS 5.7 Gianluca Sforna
• [Rdkit-discuss] Error on Linux with Python Jochen Schreiber
  • Re: [Rdkit-discuss] Error on Linux with Python Greg Landrum
  • Re: [Rdkit-discuss] Error on Linux with Python Jochen Schreiber
  • Re: [Rdkit-discuss] Error on Linux with Python Greg Landrum
• [Rdkit-discuss] Problem to install rdkit Jochen Schreiber
  • Re: [Rdkit-discuss] Problem to install rdkit Greg Landrum
• [Rdkit-discuss] request for feedback/testing Greg Landrum
  • Re: [Rdkit-discuss] request for feedback/testing Greg Landrum
  • Re: [Rdkit-discuss] request for feedback/testing Andrew Dalke
  • Re: [Rdkit-discuss] request for feedback/testing Greg Landrum
  • Re: [Rdkit-discuss] request for feedback/testing Andrew Dalke
  • Re: [Rdkit-discuss] request for feedback/testing Andrew Dalke
  • Re: [Rdkit-discuss] request for feedback/testing Greg Landrum
  • Re: [Rdkit-discuss] request for feedback/testing Andrew Dalke
  • Re: [Rdkit-discuss] request for feedback/testing Greg Landrum
  • Re: [Rdkit-discuss] request for feedback/testing Andrew Dalke
  • Re: [Rdkit-discuss] request for feedback/testing Greg Landrum
  • Re: [Rdkit-discuss] request for feedback/testing sitzmann
• [Rdkit-discuss] Incomplete stereochemistry info when generating smiles (on non S atom) - possible bug? JP
  • Re: [Rdkit-discuss] Incomplete stereochemistry info when generating smiles (on non S atom) - possible bug? Greg Landrum
• [Rdkit-discuss] RDKit chokes on huge file (7GB) JP
  • Re: [Rdkit-discuss] RDKit chokes on huge file (7GB) Andrew Dalke
  • Re: [Rdkit-discuss] RDKit chokes on huge file (7GB) Greg Landrum
  • Re: [Rdkit-discuss] RDKit chokes on huge file (7GB) JP
  • Re: [Rdkit-discuss] RDKit chokes on huge file (7GB) Greg Landrum
  • Re: [Rdkit-discuss] RDKit chokes on huge file (7GB) JP
  • Re: [Rdkit-discuss] RDKit chokes on huge file (7GB) Greg Landrum
• [Rdkit-discuss] Incomplete stereochemistry info when generating smiles - possible bug? JP
  • Re: [Rdkit-discuss] Incomplete stereochemistry info when generating smiles - possible bug? Greg Landrum
• [Rdkit-discuss] Cinfony 1.1 released Noel O'Boyle
• [Rdkit-discuss] Generating 3D Coordinates in already existing coordinate frame... JP
  • Re: [Rdkit-discuss] Generating 3D Coordinates in already existing coordinate frame... Greg Landrum
  • Re: [Rdkit-discuss] Generating 3D Coordinates in already existing coordinate frame... JP
  • Re: [Rdkit-discuss] Generating 3D Coordinates in already existing coordinate frame... JP
  • Re: [Rdkit-discuss] Generating 3D Coordinates in already existing coordinate frame... Greg Landrum
  • Re: [Rdkit-discuss] Generating 3D Coordinates in already existing coordinate frame... Greg Landrum
• [Rdkit-discuss] Quick one - stereochemistry info when reading Mol or SDF files. JP
  • Re: [Rdkit-discuss] Quick one - stereochemistry info when reading Mol or SDF files. Greg Landrum
  • Re: [Rdkit-discuss] Quick one - stereochemistry info when reading Mol or SDF files. JP
  • Re: [Rdkit-discuss] Quick one - stereochemistry info when reading Mol or SDF files. Greg Landrum
• [Rdkit-discuss] Problem when building RDKit 2011_09 on CentOs (ouch!) JP
  • Re: [Rdkit-discuss] Problem when building RDKit 2011_09 on CentOs (ouch!) Gianluca Sforna
  • Re: [Rdkit-discuss] Problem when building RDKit 2011_09 on CentOs (ouch!) JP
  • Re: [Rdkit-discuss] Problem when building RDKit 2011_09 on CentOs (ouch!) Greg Landrum
  • Re: [Rdkit-discuss] Problem when building RDKit 2011_09 on CentOs (ouch!) JP
  • Re: [Rdkit-discuss] Problem when building RDKit 2011_09 on CentOs (ouch!) Gianluca Sforna
• [Rdkit-discuss] An installation question... JP
  • Re: [Rdkit-discuss] An installation question... Riccardo Vianello
• [Rdkit-discuss] Help installing on Windows Alex Henderson
  • Re: [Rdkit-discuss] Help installing on Windows Greg Landrum
  • Re: [Rdkit-discuss] Help installing on Windows Alex Henderson
  • Re: [Rdkit-discuss] Help installing on Windows Alex Henderson
  • Re: [Rdkit-discuss] Help installing on Windows Greg Landrum
  • Re: [Rdkit-discuss] Help installing on Windows Alex Henderson
  • Re: [Rdkit-discuss] Help installing on Windows Greg Landrum
• [Rdkit-discuss] Giant SD file with RDKit Robert DeLisle
  • Re: [Rdkit-discuss] Giant SD file with RDKit Robert DeLisle
  • Re: [Rdkit-discuss] Giant SD file with RDKit Andrew Dalke
  • Re: [Rdkit-discuss] Giant SD file with RDKit Robert DeLisle
  • Re: [Rdkit-discuss] Giant SD file with RDKit Robert DeLisle
  • Re: [Rdkit-discuss] Giant SD file with RDKit Andrew Dalke
  • Re: [Rdkit-discuss] Giant SD file with RDKit Andrew Dalke
  • Re: [Rdkit-discuss] Giant SD file with RDKit Greg Landrum
  • Re: [Rdkit-discuss] Giant SD file with RDKit Robert DeLisle
• [Rdkit-discuss] building Mac Ox 10.7 serizawa takayuki
  • Re: [Rdkit-discuss] building Mac Ox 10.7 Greg Landrum
  • Re: [Rdkit-discuss] building Mac Ox 10.7 takayuki
• Re: [Rdkit-discuss] Conformer generation problem -- stereochemistry JP
• [Rdkit-discuss] Windows 64 Binary install exist? hari jayaram
  • Re: [Rdkit-discuss] Windows 64 Binary install exist? Greg Landrum
• [Rdkit-discuss] Using Gobbi_Pharm2D - ctd Paul . Czodrowski
  • Re: [Rdkit-discuss] Using Gobbi_Pharm2D - ctd Greg Landrum
  • Re: [Rdkit-discuss] Using Gobbi_Pharm2D - ctd Paul . Czodrowski
  • Re: [Rdkit-discuss] Using Gobbi_Pharm2D - ctd Greg Landrum
• [Rdkit-discuss] GIST index Adrian Schreyer
• [Rdkit-discuss] Minor bug in Data/Crippen.txt Toby Wright
  • Re: [Rdkit-discuss] Minor bug in Data/Crippen.txt Stiefl, Nikolaus
  • Re: [Rdkit-discuss] Minor bug in Data/Crippen.txt Greg Landrum
  • [Rdkit-discuss] Minor bug in Data/BaseFeatures.fdef Hans De Winter
  • Re: [Rdkit-discuss] Minor bug in Data/BaseFeatures.fdef Greg Landrum
• [Rdkit-discuss] nice new IPython features Greg Landrum
  • Re: [Rdkit-discuss] nice new IPython features Andrew Dalke
• [Rdkit-discuss] Energy minimization never succeeds? :( JP
  • Re: [Rdkit-discuss] Energy minimization never succeeds? :( Greg Landrum
• [Rdkit-discuss] Using Gobbi_Pharm2D Paul . Czodrowski
  • Re: [Rdkit-discuss] Using Gobbi_Pharm2D Greg Landrum
  • Re: [Rdkit-discuss] Using Gobbi_Pharm2D Paul . Czodrowski
• [Rdkit-discuss] solution / postgres cartridge Imran Shah
• [Rdkit-discuss] SMILES Parse Error - '\n' Imran Shah
• [Rdkit-discuss] postgres cartridge Imran Shah
• [Rdkit-discuss] C++ documentation? Paul Emsley
  • Re: [Rdkit-discuss] C++ documentation? Eddie Cao
• [Rdkit-discuss] Polymers, S-Groups, and molblock-parsing (oh my!) James Davidson
  • Re: [Rdkit-discuss] Polymers, S-Groups, and molblock-parsing (oh my!) Greg Landrum
  • Re: [Rdkit-discuss] Polymers, S-Groups, and molblock-parsing (oh my!) James Davidson
  • Re: [Rdkit-discuss] Polymers, S-Groups, and molblock-parsing (oh my!) Greg Landrum
• [Rdkit-discuss] reactions opening rings Lars Ridder
  • Re: [Rdkit-discuss] reactions opening rings Greg Landrum
• [Rdkit-discuss] multiprocessing & rdkit Paul . Czodrowski
  • Re: [Rdkit-discuss] multiprocessing & rdkit JP
  • Re: [Rdkit-discuss] multiprocessing & rdkit Paul . Czodrowski
  • Re: [Rdkit-discuss] multiprocessing & rdkit Greg Landrum
  • Re: [Rdkit-discuss] multiprocessing & rdkit Stiefl, Nikolaus
  • Re: [Rdkit-discuss] multiprocessing & rdkit Greg Landrum
  • Re: [Rdkit-discuss] multiprocessing & rdkit Paul . Czodrowski
  • Re: [Rdkit-discuss] multiprocessing & rdkit Greg Landrum
  • Re: [Rdkit-discuss] multiprocessing & rdkit Stiefl, Nikolaus
  • Re: [Rdkit-discuss] multiprocessing & rdkit Greg Landrum
  • Re: [Rdkit-discuss] multiprocessing & rdkit Paul . Czodrowski
  • Re: [Rdkit-discuss] multiprocessing & rdkit Greg Landrum
• [Rdkit-discuss] what does '_100' mean in a SMARTS error message? Andrew Dalke
  • [Rdkit-discuss] what does '_100' mean in a SMARTS error message? Greg Landrum
  • Re: [Rdkit-discuss] what does '_100' mean in a SMARTS error message? Andrew Dalke
  • Re: [Rdkit-discuss] what does '_100' mean in a SMARTS error message? Greg Landrum
• [Rdkit-discuss] 2011.09 (Q3 2011) RDKit release Greg Landrum
  • Re: [Rdkit-discuss] 2011.09 (Q3 2011) RDKit release Sarah Langdon
  • Re: [Rdkit-discuss] 2011.09 (Q3 2011) RDKit release Greg Landrum
  • Re: [Rdkit-discuss] 2011.09 (Q3 2011) RDKit release Sarah Langdon
  • Re: [Rdkit-discuss] 2011.09 (Q3 2011) RDKit release Greg Landrum

• Earlier messages