rdkit-discuss  

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• • Re: [Rdkit-discuss] problem when transferring Smiles to 3D structure Chencheng Fan
• [Rdkit-discuss] How to merge reaction rules? ??????
  • Re: [Rdkit-discuss] How to merge reaction rules? Greg Landrum
• [Rdkit-discuss] test cases tech tech
  • Re: [Rdkit-discuss] test cases Greg Landrum
  • Re: [Rdkit-discuss] test cases Tom Zhang
  • Re: [Rdkit-discuss] test cases Greg Landrum
• [Rdkit-discuss] rotate a conformer around an axis? Michal Krompiec
  • Re: [Rdkit-discuss] rotate a conformer around an axis? Taka Seri
  • Re: [Rdkit-discuss] rotate a conformer around an axis? Michal Krompiec
• [Rdkit-discuss] Evaluating ETKDG method with the Platinum Dataset Naruki Yoshikawa
  • Re: [Rdkit-discuss] Evaluating ETKDG method with the Platinum Dataset Greg Landrum
  • Re: [Rdkit-discuss] Evaluating ETKDG method with the Platinum Dataset Geoffrey Hutchison
• [Rdkit-discuss] Chem.GetMolFrags and 3D coordinates Michal Krompiec
  • Re: [Rdkit-discuss] Chem.GetMolFrags and 3D coordinates Greg Landrum
  • Re: [Rdkit-discuss] Chem.GetMolFrags and 3D coordinates Michal Krompiec
• [Rdkit-discuss] Atom coordinates from PDB-file Illimar Hugo Rekand
  • Re: [Rdkit-discuss] Atom coordinates from PDB-file Lukas Pravda
  • Re: [Rdkit-discuss] Atom coordinates from PDB-file Stéphane Téletchéa
  • Re: [Rdkit-discuss] Atom coordinates from PDB-file Jose Manuel Gally
• [Rdkit-discuss] Smiles to Mol file tech tech
  • Re: [Rdkit-discuss] Smiles to Mol file Greg Landrum
• [Rdkit-discuss] RDKit Release 2018.09.2 available Greg Landrum
  • Re: [Rdkit-discuss] RDKit Release 2018.09.2 available Markus Sitzmann
  • Re: [Rdkit-discuss] RDKit Release 2018.09.2 available Greg Landrum
  • Re: [Rdkit-discuss] RDKit Release 2018.09.2 available Markus Sitzmann
  • Re: [Rdkit-discuss] RDKit Release 2018.09.2 available Dimitri Maziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] RDKit Release 2018.09.2 available Markus Sitzmann
• [Rdkit-discuss] Save the Date for the RDKit UGM: 25-27 September Greg Landrum
• [Rdkit-discuss] idea for a general discussion thread Mario Lovrić
• [Rdkit-discuss] Using RdKit in Parallel Stamatia Zavitsanou
  • Re: [Rdkit-discuss] Using RdKit in Parallel Christos Kannas
  • Re: [Rdkit-discuss] Using RdKit in Parallel Michal Krompiec
• [Rdkit-discuss] Feature map score over 1 Susan Leung
  • Re: [Rdkit-discuss] Feature map score over 1 Greg Landrum
  • Re: [Rdkit-discuss] Feature map score over 1 Susan Leung
• [Rdkit-discuss] Why this doesn't work? HasStructMatch function Li, Xiaobo [xiaoboli]
  • Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Jason Biggs
  • Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Li, Xiaobo [xiaoboli]
  • Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Greg Landrum
  • Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Li, Xiaobo [xiaoboli]
  • Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Li, Xiaobo [xiaoboli]
  • Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Paolo Tosco
• [Rdkit-discuss] How to add random seed in Smiles generation Guillaume GODIN
  • Re: [Rdkit-discuss] How to add random seed in Smiles generation Greg Landrum
• [Rdkit-discuss] 3D pharmacophore-based screening PAWAN KUMAR
  • Re: [Rdkit-discuss] 3D pharmacophore-based screening Greg Landrum
  • Re: [Rdkit-discuss] 3D pharmacophore-based screening Pavel
• [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Jose Manuel Gally
  • Re: [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Peter St. John
  • Re: [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Jose Manuel Gally
  • Re: [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Jose Manuel Gally
  • Re: [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Greg Landrum
  • Re: [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Jose Manuel Gally
• [Rdkit-discuss] citation for the daylight fingerprint Mario Lovrić
  • Re: [Rdkit-discuss] citation for the daylight fingerprint Nils Weskamp
  • Re: [Rdkit-discuss] citation for the daylight fingerprint Greg Landrum
• [Rdkit-discuss] Scaffold Tree implementation Colin Bournez
  • Re: [Rdkit-discuss] Scaffold Tree implementation Greg Landrum
  • Re: [Rdkit-discuss] Scaffold Tree implementation Francois Berenger
• Re: [Rdkit-discuss] Double bond in ring Greg Landrum
• [Rdkit-discuss] General Smarts Language to select molecules without H elements Li, Xiaobo [xiaoboli]
  • Re: [Rdkit-discuss] General Smarts Language to select molecules without H elements Patrick Walters
  • Re: [Rdkit-discuss] General Smarts Language to select molecules without H elements Li, Xiaobo [xiaoboli]
• [Rdkit-discuss] Conformers and Energies Stamatia Zavitsanou
  • Re: [Rdkit-discuss] Conformers and Energies Greg Landrum
  • Re: [Rdkit-discuss] Conformers and Energies Greg Landrum
• [Rdkit-discuss] delete -OH group exclusively, unique Smiles string for -OH Li, Xiaobo [xiaoboli]
  • Re: [Rdkit-discuss] delete -OH group exclusively, unique Smiles string for -OH Paolo Tosco
  • Re: [Rdkit-discuss] delete -OH group exclusively, unique Smiles string for -OH Li, Xiaobo [xiaoboli]
• [Rdkit-discuss] Why are these valid SMILES? Steven Kearnes via Rdkit-discuss
  • Re: [Rdkit-discuss] Why are these valid SMILES? Steven Kearnes via Rdkit-discuss
  • Re: [Rdkit-discuss] Why are these valid SMILES? Greg Landrum
  • Re: [Rdkit-discuss] Why are these valid SMILES? Steven Kearnes via Rdkit-discuss
  • Re: [Rdkit-discuss] Why are these valid SMILES? Greg Landrum
• [Rdkit-discuss] conda install rdkit Czodrowski, Paul
  • Re: [Rdkit-discuss] conda install rdkit Taka Seri
  • Re: [Rdkit-discuss] conda install rdkit Czodrowski, Paul
  • Re: [Rdkit-discuss] conda install rdkit Greg Landrum
  • Re: [Rdkit-discuss] conda install rdkit Patrick Walters
  • Re: [Rdkit-discuss] conda install rdkit Good Eats
  • Re: [Rdkit-discuss] conda install rdkit Czodrowski, Paul
  • [Rdkit-discuss] conda install rdkit Ling Chan
  • Re: [Rdkit-discuss] conda install rdkit Taka Seri
  • Re: [Rdkit-discuss] conda install rdkit Dennis Moccia
  • Re: [Rdkit-discuss] conda install rdkit Ling Chan
  • Re: [Rdkit-discuss] conda install rdkit Sean Stromberg
  • Re: [Rdkit-discuss] conda install rdkit Sebastián J . Castro
  • Re: [Rdkit-discuss] conda install rdkit Ling Chan
  • Re: [Rdkit-discuss] conda install rdkit Ling Chan
  • Re: [Rdkit-discuss] conda install rdkit Christos Kannas
  • Re: [Rdkit-discuss] conda install rdkit Ling Chan
• [Rdkit-discuss] Reaction SMARTS Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] Reaction SMARTS Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] Reaction SMARTS Jean-Marc Nuzillard
• [Rdkit-discuss] SMILES -> MOL -> SMILES Jean-Marc Nuzillard
• [Rdkit-discuss] Is diimide cis-trans stereochemistry possible? Noki Lee
  • Re: [Rdkit-discuss] Is diimide cis-trans stereochemistry possible? Greg Landrum
  • Re: [Rdkit-discuss] Is diimide cis-trans stereochemistry possible? Noki Lee
  • Re: [Rdkit-discuss] Is diimide cis-trans stereochemistry possible? Greg Landrum
• [Rdkit-discuss] MMFF changing molecule Jason Biggs
  • Re: [Rdkit-discuss] MMFF changing molecule Paolo Tosco
  • Re: [Rdkit-discuss] MMFF changing molecule Jason Biggs
  • Re: [Rdkit-discuss] MMFF changing molecule Paolo Tosco
• [Rdkit-discuss] The RDKit database cartridge install problem tech tech
  • Re: [Rdkit-discuss] The RDKit database cartridge install problem Jan Holst Jensen
  • Re: [Rdkit-discuss] The RDKit database cartridge install problem Greg Landrum
• [Rdkit-discuss] MMPDB V2.2 update Kramer, Christian
• Re: [Rdkit-discuss] Bond tags in SVGs Greg Landrum
  • Re: [Rdkit-discuss] Bond tags in SVGs Lukas Pravda
  • Re: [Rdkit-discuss] Bond tags in SVGs Greg Landrum
  • Re: [Rdkit-discuss] Bond tags in SVGs Lukas Pravda
  • Re: [Rdkit-discuss] Bond tags in SVGs Greg Landrum
  • Re: [Rdkit-discuss] Bond tags in SVGs Peter St. John
  • Re: [Rdkit-discuss] Bond tags in SVGs Lukas Pravda
  • Re: [Rdkit-discuss] Bond tags in SVGs Greg Landrum
  • Re: [Rdkit-discuss] Bond tags in SVGs Greg Landrum
• [Rdkit-discuss] MolToSmiles(), atom indexes Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] MolToSmiles(), atom indexes Jose Manuel Gally
  • Re: [Rdkit-discuss] MolToSmiles(), atom indexes Jean-Marc Nuzillard
• [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Lewis Martin
  • Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Greg Landrum
  • Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Lewis Martin
  • Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Greg Landrum
  • Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Francois Berenger
  • Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Lewis Martin
  • Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Greg Landrum
  • Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Greg Landrum
• Re: [Rdkit-discuss] coordMap in EmbedMultipleConfs not working? José A .
  • Re: [Rdkit-discuss] coordMap in EmbedMultipleConfs not working? Greg Landrum
  • Re: [Rdkit-discuss] coordMap in EmbedMultipleConfs not working? Greg Landrum
• [Rdkit-discuss] ctest failed while trying to build the rdkit from source Xuan Cao
  • Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Xuan Cao
  • Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Paolo Tosco
  • Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Xuan Cao
  • Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Greg Landrum
  • Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Xuan Cao
  • Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Greg Landrum
  • Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Xuan Cao
  • Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Greg Landrum
• [Rdkit-discuss] Some info on this year's RDKit UGM Greg Landrum
• [Rdkit-discuss] DeleteSubstructs using an MCS object SCHEEN Jenke
  • Re: [Rdkit-discuss] DeleteSubstructs using an MCS object Paolo Tosco
• [Rdkit-discuss] Warning as error Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] Warning as error Stephen O'hagan
  • Re: [Rdkit-discuss] Warning as error Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] Warning as error Markus Sitzmann
  • Re: [Rdkit-discuss] Warning as error Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] Warning as error Dimitri Maziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] Warning as error Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] Warning as error Stephen O'hagan
  • Re: [Rdkit-discuss] Warning as error Lukas Pravda
• [Rdkit-discuss] Dividing inputstream over threads Andreas Luttens
  • Re: [Rdkit-discuss] Dividing inputstream over threads Francois Berenger
  • Re: [Rdkit-discuss] Dividing inputstream over threads Shojiro Shibayama
  • Re: [Rdkit-discuss] Dividing inputstream over threads Dmitri Maziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] Dividing inputstream over threads Markus Sitzmann
  • Re: [Rdkit-discuss] Dividing inputstream over threads Peter St. John
  • Re: [Rdkit-discuss] Dividing inputstream over threads Dmitri Maziuk via Rdkit-discuss
• [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Good Eats
  • Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Greg Landrum
  • Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Good Eats
  • Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Greg Landrum
  • Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Good Eats
  • Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Greg Landrum
  • Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Good Eats
• [Rdkit-discuss] SMILES validation question Patrick Walters
  • Re: [Rdkit-discuss] SMILES validation question Yutong Zhao
  • Re: [Rdkit-discuss] SMILES validation question Greg Landrum
• [Rdkit-discuss] atomic contributions to molecular polarizability James T. Metz via Rdkit-discuss
  • Re: [Rdkit-discuss] atomic contributions to molecular polarizability James T. Metz via Rdkit-discuss
  • Re: [Rdkit-discuss] atomic contributions to molecular polarizability Greg Landrum
  • Re: [Rdkit-discuss] atomic contributions to molecular polarizability James T. Metz via Rdkit-discuss
• [Rdkit-discuss] InChI -> Mol(2D) -> InChI Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] InChI -> Mol(2D) -> InChI Greg Landrum
• [Rdkit-discuss] compiling simple cpp script for OS X Andreas Luttens
  • Re: [Rdkit-discuss] compiling simple cpp script for OS X Greg Landrum
  • Re: [Rdkit-discuss] compiling simple cpp script for OS X Yingfeng Wang
• [Rdkit-discuss] Generating Fingerprints from Smiles or Mol Jason Ochoada
  • Re: [Rdkit-discuss] Generating Fingerprints from Smiles or Mol Greg Landrum
  • Re: [Rdkit-discuss] Generating Fingerprints from Smiles or Mol Jason Ochoada
  • Re: [Rdkit-discuss] Generating Fingerprints from Smiles or Mol Greg Landrum
  • Re: [Rdkit-discuss] Generating Fingerprints from Smiles or Mol Jason Ochoada
• [Rdkit-discuss] 转发: Reading the fingerprint Cao Xuan
  • Re: [Rdkit-discuss] 转发: Reading the fingerprint Greg Landrum
  • [Rdkit-discuss] 答复: 转发: Reading the fingerprint Cao Xuan
• [Rdkit-discuss] transparency when highlighting atoms with defined colors Jose Manuel Gally
  • Re: [Rdkit-discuss] transparency when highlighting atoms with defined colors Max Pinheiro Jr
  • Re: [Rdkit-discuss] transparency when highlighting atoms with defined colors Jose Manuel Gally
• Re: [Rdkit-discuss] [**SPAM** ? (26%)] Re: InChI to Mol to InChi JEAN-MARC NUZILLARD
  • Re: [Rdkit-discuss] InChI to Mol to InChi Dimitri Maziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] InChI to Mol to InChi JEAN-MARC NUZILLARD
  • Re: [Rdkit-discuss] InChI to Mol to InChi Christos Kannas
  • Re: [Rdkit-discuss] InChI to Mol to InChi Jason Biggs
  • Re: [Rdkit-discuss] InChI to Mol to InChi JEAN-MARC NUZILLARD
  • Re: [Rdkit-discuss] InChI to Mol to InChi Dimitri Maziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] InChI to Mol to InChi Markus Sitzmann
  • Re: [Rdkit-discuss] InChI to Mol to InChi Christos Kannas
  • Re: [Rdkit-discuss] InChI to Mol to InChi Dimitri Maziuk via Rdkit-discuss
• Re: [Rdkit-discuss] InChI to Mol to InChi Dmitri Maziuk via Rdkit-discuss

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