rdkit-discuss

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2019/03/06 [Rdkit-discuss] RDKIT Build Problems Markus Sitzmann
2019/03/06 Re: [Rdkit-discuss] RDKit Release 2018.09.2 available Markus Sitzmann
2019/03/06 Re: [Rdkit-discuss] Bug with Calculation of aromatic rings? Colin Bournez
2019/03/06 Re: [Rdkit-discuss] Bug with Calculation of aromatic rings? Michal Krompiec
2019/03/06 Re: [Rdkit-discuss] Bug with Calculation of aromatic rings? Colin Bournez
2019/03/06 Re: [Rdkit-discuss] Bug with Calculation of aromatic rings? Greg Landrum
2019/03/05 Re: [Rdkit-discuss] Errors Thrown while building the copy Greg Landrum
2019/03/05 [Rdkit-discuss] Bug with Calculation of aromatic rings? Colin Bournez
2019/03/05 [Rdkit-discuss] Errors Thrown while building the copy Krishna Swaroop K
2019/03/05 Re: [Rdkit-discuss] Difficulty building the local copy of the repo Greg Landrum
2019/03/05 [Rdkit-discuss] Difficulty building the local copy of the repo Krishna Swaroop K
2019/03/04 Re: [Rdkit-discuss] test cases Greg Landrum
2019/03/04 Re: [Rdkit-discuss] test cases Tom Zhang
2019/03/01 [Rdkit-discuss] Availability of multiprocessing functionality in command line scripts Manish Sud
2019/03/01 Re: [Rdkit-discuss] problem when transferring Smiles to 3D structure Chencheng Fan
2019/02/28 Re: [Rdkit-discuss] problem when transferring Smiles to 3D structure Greg Landrum
2019/02/28 [Rdkit-discuss] problem when transferring Smiles to 3D structure Chencheng Fan
2019/02/28 Re: [Rdkit-discuss] How to merge reaction rules? Greg Landrum
2019/02/28 Re: [Rdkit-discuss] test cases Greg Landrum
2019/02/27 [Rdkit-discuss] How to merge reaction rules? ??????
2019/02/27 [Rdkit-discuss] test cases tech tech
2019/02/27 Re: [Rdkit-discuss] rotate a conformer around an axis? Michal Krompiec
2019/02/26 Re: [Rdkit-discuss] rotate a conformer around an axis? Taka Seri
2019/02/26 Re: [Rdkit-discuss] Atom coordinates from PDB-file Jose Manuel Gally
2019/02/26 [Rdkit-discuss] rotate a conformer around an axis? Michal Krompiec
2019/02/25 Re: [Rdkit-discuss] Atom coordinates from PDB-file Stéphane Téletchéa
2019/02/25 Re: [Rdkit-discuss] Evaluating ETKDG method with the Platinum Dataset Geoffrey Hutchison
2019/02/25 Re: [Rdkit-discuss] Evaluating ETKDG method with the Platinum Dataset Greg Landrum
2019/02/25 [Rdkit-discuss] Evaluating ETKDG method with the Platinum Dataset Naruki Yoshikawa
2019/02/25 Re: [Rdkit-discuss] Chem.GetMolFrags and 3D coordinates Michal Krompiec
2019/02/25 Re: [Rdkit-discuss] Chem.GetMolFrags and 3D coordinates Greg Landrum
2019/02/25 Re: [Rdkit-discuss] Atom coordinates from PDB-file Lukas Pravda
2019/02/25 [Rdkit-discuss] Chem.GetMolFrags and 3D coordinates Michal Krompiec
2019/02/25 [Rdkit-discuss] Atom coordinates from PDB-file Illimar Hugo Rekand
2019/02/25 Re: [Rdkit-discuss] Smiles to Mol file Greg Landrum
2019/02/25 [Rdkit-discuss] Smiles to Mol file tech tech
2019/02/22 Re: [Rdkit-discuss] RDKit Release 2018.09.2 available Dimitri Maziuk via Rdkit-discuss
2019/02/22 Re: [Rdkit-discuss] RDKit Release 2018.09.2 available Markus Sitzmann
2019/02/22 Re: [Rdkit-discuss] RDKit Release 2018.09.2 available Greg Landrum
2019/02/21 Re: [Rdkit-discuss] RDKit Release 2018.09.2 available Markus Sitzmann
2019/02/21 [Rdkit-discuss] RDKit Release 2018.09.2 available Greg Landrum
2019/02/21 [Rdkit-discuss] Save the Date for the RDKit UGM: 25-27 September Greg Landrum
2019/02/21 [Rdkit-discuss] idea for a general discussion thread Mario Lovrić
2019/02/21 Re: [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Jose Manuel Gally
2019/02/21 Re: [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Greg Landrum
2019/02/20 Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Li, Xiaobo [xiaoboli]
2019/02/20 Re: [Rdkit-discuss] Using RdKit in Parallel Michal Krompiec
2019/02/20 Re: [Rdkit-discuss] Using RdKit in Parallel Christos Kannas
2019/02/20 Re: [Rdkit-discuss] Feature map score over 1 Susan Leung
2019/02/20 [Rdkit-discuss] Using RdKit in Parallel Stamatia Zavitsanou
2019/02/20 Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Paolo Tosco
2019/02/20 Re: [Rdkit-discuss] Feature map score over 1 Greg Landrum
2019/02/20 [Rdkit-discuss] Feature map score over 1 Susan Leung
2019/02/20 Re: [Rdkit-discuss] 3D pharmacophore-based screening Pavel
2019/02/19 Re: [Rdkit-discuss] How to add random seed in Smiles generation Greg Landrum
2019/02/19 Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Greg Landrum
2019/02/19 Re: [Rdkit-discuss] 3D pharmacophore-based screening Greg Landrum
2019/02/19 Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Li, Xiaobo [xiaoboli]
2019/02/19 Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Li, Xiaobo [xiaoboli]
2019/02/19 Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function Jason Biggs
2019/02/19 [Rdkit-discuss] Why this doesn't work? HasStructMatch function Li, Xiaobo [xiaoboli]
2019/02/19 [Rdkit-discuss] How to add random seed in Smiles generation Guillaume GODIN
2019/02/19 [Rdkit-discuss] 3D pharmacophore-based screening PAWAN KUMAR
2019/02/18 Re: [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Jose Manuel Gally
2019/02/15 Re: [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Jose Manuel Gally
2019/02/15 Re: [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Peter St. John
2019/02/15 [Rdkit-discuss] warnings when exporting pandas tables with molecules to hdf Jose Manuel Gally
2019/02/15 Re: [Rdkit-discuss] citation for the daylight fingerprint Greg Landrum
2019/02/15 Re: [Rdkit-discuss] citation for the daylight fingerprint Nils Weskamp
2019/02/15 [Rdkit-discuss] citation for the daylight fingerprint Mario Lovrić
2019/02/14 Re: [Rdkit-discuss] Conformers and Energies Greg Landrum
2019/02/14 Re: [Rdkit-discuss] Scaffold Tree implementation Francois Berenger
2019/02/14 Re: [Rdkit-discuss] Scaffold Tree implementation Greg Landrum
2019/02/14 [Rdkit-discuss] Scaffold Tree implementation Colin Bournez
2019/02/14 Re: [Rdkit-discuss] Conformers and Energies Greg Landrum
2019/02/14 Re: [Rdkit-discuss] Double bond in ring Greg Landrum
2019/02/13 Re: [Rdkit-discuss] General Smarts Language to select molecules without H elements Li, Xiaobo [xiaoboli]
2019/02/13 Re: [Rdkit-discuss] General Smarts Language to select molecules without H elements Patrick Walters
2019/02/12 [Rdkit-discuss] General Smarts Language to select molecules without H elements Li, Xiaobo [xiaoboli]
2019/02/12 Re: [Rdkit-discuss] Why are these valid SMILES? Steven Kearnes via Rdkit-discuss
2019/02/12 Re: [Rdkit-discuss] Why are these valid SMILES? Greg Landrum
2019/02/11 [Rdkit-discuss] Conformers and Energies Stamatia Zavitsanou
2019/02/10 Re: [Rdkit-discuss] delete -OH group exclusively, unique Smiles string for -OH Li, Xiaobo [xiaoboli]
2019/02/10 Re: [Rdkit-discuss] delete -OH group exclusively, unique Smiles string for -OH Paolo Tosco
2019/02/10 [Rdkit-discuss] delete -OH group exclusively, unique Smiles string for -OH Li, Xiaobo [xiaoboli]
2019/02/09 Re: [Rdkit-discuss] Why are these valid SMILES? Greg Landrum
2019/02/08 Re: [Rdkit-discuss] Why are these valid SMILES? Steven Kearnes via Rdkit-discuss
2019/02/08 [Rdkit-discuss] Why are these valid SMILES? Steven Kearnes via Rdkit-discuss
2019/02/08 Re: [Rdkit-discuss] Is diimide cis-trans stereochemistry possible? Greg Landrum
2019/02/07 Re: [Rdkit-discuss] Is diimide cis-trans stereochemistry possible? Noki Lee
2019/02/07 Re: [Rdkit-discuss] conda install rdkit Czodrowski, Paul
2019/02/07 Re: [Rdkit-discuss] conda install rdkit Good Eats
2019/02/07 Re: [Rdkit-discuss] conda install rdkit Patrick Walters
2019/02/07 Re: [Rdkit-discuss] conda install rdkit Greg Landrum
2019/02/07 Re: [Rdkit-discuss] conda install rdkit Czodrowski, Paul
2019/02/07 Re: [Rdkit-discuss] conda install rdkit Taka Seri
2019/02/07 [Rdkit-discuss] conda install rdkit Czodrowski, Paul
2019/02/06 Re: [Rdkit-discuss] Is diimide cis-trans stereochemistry possible? Greg Landrum
2019/02/06 Re: [Rdkit-discuss] MMFF changing molecule Paolo Tosco
2019/02/06 Re: [Rdkit-discuss] MMFF changing molecule Jason Biggs
2019/02/06 Re: [Rdkit-discuss] Reaction SMARTS Ivan Tubert-Brohman
2019/02/06 Re: [Rdkit-discuss] Reaction SMARTS Jean-Marc Nuzillard
2019/02/06 [Rdkit-discuss] Reaction SMARTS Jean-Marc Nuzillard
2019/02/06 [Rdkit-discuss] SMILES -> MOL -> SMILES Jean-Marc Nuzillard
2019/02/06 [Rdkit-discuss] Is diimide cis-trans stereochemistry possible? Noki Lee
2019/02/06 Re: [Rdkit-discuss] The RDKit database cartridge install problem Greg Landrum
2019/02/06 Re: [Rdkit-discuss] The RDKit database cartridge install problem Jan Holst Jensen
2019/02/05 Re: [Rdkit-discuss] MMFF changing molecule Paolo Tosco
2019/02/05 [Rdkit-discuss] MMFF changing molecule Jason Biggs
2019/02/05 [Rdkit-discuss] The RDKit database cartridge install problem tech tech
2019/02/05 Re: [Rdkit-discuss] Bond tags in SVGs Peter St. John
2019/02/05 Re: [Rdkit-discuss] Bond tags in SVGs Greg Landrum
2019/02/05 Re: [Rdkit-discuss] Bond tags in SVGs Lukas Pravda
2019/02/05 [Rdkit-discuss] MMPDB V2.2 update Kramer, Christian
2019/02/05 Re: [Rdkit-discuss] Bond tags in SVGs Greg Landrum
2019/02/05 Re: [Rdkit-discuss] Bond tags in SVGs Lukas Pravda
2019/02/02 Re: [Rdkit-discuss] Bond tags in SVGs Greg Landrum
2019/02/01 Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Greg Landrum
2019/02/01 Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Greg Landrum
2019/02/01 Re: [Rdkit-discuss] MolToSmiles(), atom indexes Jean-Marc Nuzillard
2019/02/01 Re: [Rdkit-discuss] MolToSmiles(), atom indexes Jose Manuel Gally
2019/02/01 [Rdkit-discuss] MolToSmiles(), atom indexes Jean-Marc Nuzillard
2019/01/31 Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Lewis Martin
2019/01/31 Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Francois Berenger
2019/01/31 Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Greg Landrum
2019/01/30 Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Lewis Martin
2019/01/30 Re: [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Greg Landrum
2019/01/29 [Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP Lewis Martin
2019/01/29 Re: [Rdkit-discuss] coordMap in EmbedMultipleConfs not working? Greg Landrum
2019/01/25 Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Greg Landrum
2019/01/25 Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Xuan Cao
2019/01/25 Re: [Rdkit-discuss] coordMap in EmbedMultipleConfs not working? Greg Landrum
2019/01/25 Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Greg Landrum
2019/01/25 Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Xuan Cao
2019/01/25 Re: [Rdkit-discuss] coordMap in EmbedMultipleConfs not working? José A .
2019/01/24 Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Greg Landrum
2019/01/24 Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Xuan Cao
2019/01/24 Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Paolo Tosco
2019/01/24 Re: [Rdkit-discuss] ctest failed while trying to build the rdkit from source Xuan Cao
2019/01/24 [Rdkit-discuss] ctest failed while trying to build the rdkit from source Xuan Cao
2019/01/24 Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Good Eats
2019/01/23 [Rdkit-discuss] Some info on this year's RDKit UGM Greg Landrum
2019/01/23 Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Greg Landrum
2019/01/21 Re: [Rdkit-discuss] Warning as error Jean-Marc Nuzillard
2019/01/21 Re: [Rdkit-discuss] Warning as error Dimitri Maziuk via Rdkit-discuss
2019/01/21 Re: [Rdkit-discuss] DeleteSubstructs using an MCS object Paolo Tosco
2019/01/21 Re: [Rdkit-discuss] Warning as error Jean-Marc Nuzillard
2019/01/21 [Rdkit-discuss] DeleteSubstructs using an MCS object SCHEEN Jenke
2019/01/21 Re: [Rdkit-discuss] Dividing inputstream over threads Dmitri Maziuk via Rdkit-discuss
2019/01/21 Re: [Rdkit-discuss] Warning as error Lukas Pravda
2019/01/21 Re: [Rdkit-discuss] Warning as error Stephen O'hagan
2019/01/21 Re: [Rdkit-discuss] Warning as error Markus Sitzmann
2019/01/21 Re: [Rdkit-discuss] Dividing inputstream over threads Peter St. John
2019/01/21 Re: [Rdkit-discuss] Warning as error Jean-Marc Nuzillard
2019/01/21 Re: [Rdkit-discuss] Warning as error Stephen O'hagan
2019/01/21 [Rdkit-discuss] Warning as error Jean-Marc Nuzillard
2019/01/21 Re: [Rdkit-discuss] Dividing inputstream over threads Markus Sitzmann
2019/01/20 Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Good Eats
2019/01/20 Re: [Rdkit-discuss] Dividing inputstream over threads Dmitri Maziuk via Rdkit-discuss
2019/01/20 Re: [Rdkit-discuss] Dividing inputstream over threads Shojiro Shibayama
2019/01/18 Re: [Rdkit-discuss] Generating Fingerprints from Smiles or Mol Jason Ochoada
2019/01/17 Re: [Rdkit-discuss] compiling simple cpp script for OS X Yingfeng Wang
2019/01/16 Re: [Rdkit-discuss] compiling simple cpp script for OS X Greg Landrum
2019/01/15 Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Greg Landrum
2019/01/14 Re: [Rdkit-discuss] Dividing inputstream over threads Francois Berenger
2019/01/14 [Rdkit-discuss] Dividing inputstream over threads Andreas Luttens
2019/01/14 Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Good Eats
2019/01/14 Re: [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Greg Landrum
2019/01/12 Re: [Rdkit-discuss] SMILES validation question Greg Landrum
2019/01/11 [Rdkit-discuss] Initialize RDKit Wrapper in Visual Basic Good Eats
2019/01/11 Re: [Rdkit-discuss] SMILES validation question Yutong Zhao
2019/01/11 [Rdkit-discuss] SMILES validation question Patrick Walters
2019/01/11 Re: [Rdkit-discuss] atomic contributions to molecular polarizability James T. Metz via Rdkit-discuss
2019/01/10 Re: [Rdkit-discuss] atomic contributions to molecular polarizability Greg Landrum
2019/01/10 Re: [Rdkit-discuss] atomic contributions to molecular polarizability James T. Metz via Rdkit-discuss
2019/01/10 [Rdkit-discuss] atomic contributions to molecular polarizability James T. Metz via Rdkit-discuss
2019/01/10 Re: [Rdkit-discuss] InChI -> Mol(2D) -> InChI Greg Landrum
2019/01/10 [Rdkit-discuss] InChI -> Mol(2D) -> InChI Jean-Marc Nuzillard
2019/01/09 [Rdkit-discuss] compiling simple cpp script for OS X Andreas Luttens
2019/01/04 Re: [Rdkit-discuss] Generating Fingerprints from Smiles or Mol Greg Landrum
2019/01/04 [Rdkit-discuss] 答复: 转发: Reading the fingerprint Cao Xuan
2019/01/04 Re: [Rdkit-discuss] Generating Fingerprints from Smiles or Mol Jason Ochoada
2019/01/03 Re: [Rdkit-discuss] Generating Fingerprints from Smiles or Mol Greg Landrum
2019/01/03 Re: [Rdkit-discuss] 转发: Reading the fingerprint Greg Landrum
2019/01/03 [Rdkit-discuss] Generating Fingerprints from Smiles or Mol Jason Ochoada
2019/01/03 [Rdkit-discuss] 转发: Reading the fingerprint Cao Xuan
2018/12/21 Re: [Rdkit-discuss] transparency when highlighting atoms with defined colors Jose Manuel Gally
2018/12/20 Re: [Rdkit-discuss] transparency when highlighting atoms with defined colors Max Pinheiro Jr
2018/12/20 [Rdkit-discuss] transparency when highlighting atoms with defined colors Jose Manuel Gally
2018/12/18 Re: [Rdkit-discuss] InChI to Mol to InChi Christos Kannas
2018/12/18 Re: [Rdkit-discuss] InChI to Mol to InChi Markus Sitzmann
2018/12/18 Re: [Rdkit-discuss] InChI to Mol to InChi Dimitri Maziuk via Rdkit-discuss
2018/12/18 Re: [Rdkit-discuss] InChI to Mol to InChi JEAN-MARC NUZILLARD
2018/12/18 Re: [Rdkit-discuss] InChI to Mol to InChi Dimitri Maziuk via Rdkit-discuss
2018/12/18 Re: [Rdkit-discuss] InChI to Mol to InChi Jason Biggs
2018/12/18 Re: [Rdkit-discuss] InChI to Mol to InChi Christos Kannas
2018/12/18 Re: [Rdkit-discuss] InChI to Mol to InChi JEAN-MARC NUZILLARD
2018/12/17 Re: [Rdkit-discuss] InChI to Mol to InChi Dimitri Maziuk via Rdkit-discuss
2018/12/17 Re: [Rdkit-discuss] [**SPAM** ? (26%)] Re: InChI to Mol to InChi JEAN-MARC NUZILLARD
2018/12/17 Re: [Rdkit-discuss] InChI to Mol to InChi Dmitri Maziuk via Rdkit-discuss

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