rdkit-discuss  

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• • Re: [Rdkit-discuss] Removing solvent and ions from dataset Nicolas Bosc
• [Rdkit-discuss] Conformer issues David Turnbull
• [Rdkit-discuss] Preserve Chiral flag during GetMolFrags? Good Eats
• [Rdkit-discuss] PathToSubmol on atom indices? Michal Krompiec
  • Re: [Rdkit-discuss] PathToSubmol on atom indices? Chuang, Kangway
  • Re: [Rdkit-discuss] PathToSubmol on atom indices? Michal Krompiec
• [Rdkit-discuss] check if there is a path between atoms in fragmented molecule Michal Krompiec
  • Re: [Rdkit-discuss] check if there is a path between atoms in fragmented molecule Paolo Tosco
  • Re: [Rdkit-discuss] check if there is a path between atoms in fragmented molecule Michal Krompiec
• [Rdkit-discuss] Scalability of Postgres cartridge Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] Scalability of Postgres cartridge Greg Landrum
  • Re: [Rdkit-discuss] Scalability of Postgres cartridge dmaziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] Scalability of Postgres cartridge Finnerty, Jim via Rdkit-discuss
  • Re: [Rdkit-discuss] Scalability of Postgres cartridge Ivan Tubert-Brohman
• [Rdkit-discuss] Install RDKit (Docker, rapids, rdkit=2020.03.2) ?/ Storer, Joey (J)
  • Re: [Rdkit-discuss] Install RDKit (Docker, rapids, rdkit=2020.03.2) ?/ Markus Sitzmann
  • Re: [Rdkit-discuss] Install RDKit (Docker, rapids, rdkit=2020.03.2) ?/ Greg Landrum
  • [Rdkit-discuss] Installing RDKit 2020.3 and Spyder 4.0 on Ubuntu 18.04 LTS ITS RDC
• [Rdkit-discuss] dummy atom index and coordinates Gabriele Macari
• [Rdkit-discuss] Number of sp3 atoms Chris Swain via Rdkit-discuss
  • Re: [Rdkit-discuss] Number of sp3 atoms Andrew Dalke
  • Re: [Rdkit-discuss] Number of sp3 atoms Jean-Marc Nuzillard
• [Rdkit-discuss] Swapping bonds in a 3D mol Tim Dudgeon
• [Rdkit-discuss] IsBondRotatable() ? Tim Dudgeon
  • Re: [Rdkit-discuss] IsBondRotatable() ? Jan Halborg Jensen
  • Re: [Rdkit-discuss] IsBondRotatable() ? Tim Dudgeon
• [Rdkit-discuss] Documentation as pdf Eduardo Mayo
  • Re: [Rdkit-discuss] Documentation as pdf Greg Landrum
• [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Tim Dudgeon
  • Re: [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Paolo Tosco
  • Re: [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Tim Dudgeon
  • Re: [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Paolo Tosco
  • Re: [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Tim Dudgeon
  • Re: [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Paolo Tosco
• [Rdkit-discuss] Converting csv/xls file containing SMILES to .sdf ITS RDC
  • Re: [Rdkit-discuss] Converting csv/xls file containing SMILES to .sdf Gustavo Seabra
  • Re: [Rdkit-discuss] Converting csv/xls file containing SMILES to .sdf Jennifer Wei via Rdkit-discuss
  • Re: [Rdkit-discuss] Converting csv/xls file containing SMILES to .sdf Paolo Tosco
• [Rdkit-discuss] Can RDKit calculate ovality of a molecule? theozh
• [Rdkit-discuss] Hybridization state Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] Hybridization state Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] Hybridization state Jean-Marc Nuzillard
• [Rdkit-discuss] Comparing sets of comformers Othman Al Bahri
• [Rdkit-discuss] Question about ECFP fingerprints when using multiprocessing and chiralty Hao
  • Re: [Rdkit-discuss] Question about ECFP fingerprints when using multiprocessing and chiralty Greg Landrum
  • Re: [Rdkit-discuss] Question about ECFP fingerprints when using multiprocessing and chiralty Hao
• [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds theozh
  • Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds Paolo Tosco
  • Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds theozh
  • Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds Paolo Tosco
  • Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds theozh
  • Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds Paolo Tosco
  • Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds theozh
• [Rdkit-discuss] performance issues with PandasTools LoadSDF Mario Lovrić
  • Re: [Rdkit-discuss] performance issues with PandasTools LoadSDF Greg Landrum
  • Re: [Rdkit-discuss] performance issues with PandasTools LoadSDF Mario Lovrić
• [Rdkit-discuss] Any known papers on reverse engineering fingerprints into structures? --> We have just published a preprint to this! Tuan Le
  • Re: [Rdkit-discuss] Any known papers on reverse engineering fingerprints into structures? --> We have just published a preprint to this! Bennion, Brian via Rdkit-discuss
• [Rdkit-discuss] rdkit SDMolSupplier stumbles over "M SAP" records:: thomas.fox
  • Re: [Rdkit-discuss] rdkit SDMolSupplier stumbles over "M SAP" records:: Greg Landrum
• [Rdkit-discuss] unable to build from source with cmake balducci
  • Re: [Rdkit-discuss] unable to build from source with cmake Paolo Tosco
  • Re: [Rdkit-discuss] unable to build from source with cmake balducci
• [Rdkit-discuss] making RDKit "nightly builds" available via conda Greg Landrum
• [Rdkit-discuss] how to calculate the Morgan Fingerprint of a molecule smart? ??????
  • Re: [Rdkit-discuss] how to calculate the Morgan Fingerprint of a molecule smart? Omar H94
• [Rdkit-discuss] ETKDG improvement for small and large rings Sereina Riniker
• [Rdkit-discuss] Sanitize molecule with explicit Hydrogens to catch an error Pablo Ramos
  • Re: [Rdkit-discuss] Sanitize molecule with explicit Hydrogens to catch an error Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] Sanitize molecule with explicit Hydrogens to catch an error Paolo Tosco
• [Rdkit-discuss] mol_from_ctab doesn't preserve coordinates Sharang Phatak
  • Re: [Rdkit-discuss] mol_from_ctab doesn't preserve coordinates Jan Holst Jensen
• [Rdkit-discuss] Usage of CombineFeatMaps Tim Dudgeon
  • Re: [Rdkit-discuss] Usage of CombineFeatMaps Greg Landrum
  • Re: [Rdkit-discuss] Usage of CombineFeatMaps Tim Dudgeon
  • Re: [Rdkit-discuss] Usage of CombineFeatMaps Greg Landrum
• [Rdkit-discuss] Unexpected hybridization state of oxygens Jean-Marc Nuzillard
• [Rdkit-discuss] write sdf properties without position number Nicolas Bosc
  • Re: [Rdkit-discuss] write sdf properties without position number Paolo Tosco
  • Re: [Rdkit-discuss] write sdf properties without position number Nicolas Bosc
  • Re: [Rdkit-discuss] write sdf properties without position number Greg Landrum
  • Re: [Rdkit-discuss] write sdf properties without position number Nicolas Bosc
• [Rdkit-discuss] Google Summer of Code 2020 Manan Goel
• [Rdkit-discuss] Parallel conformation generation Chris Swain
• [Rdkit-discuss] GetSubstructMatches and unique match Greenpharma S.A.S.
  • Re: [Rdkit-discuss] GetSubstructMatches and unique match Paolo Tosco
  • Re: [Rdkit-discuss] GetSubstructMatches and unique match Quoc-Tuan DO
  • Re: [Rdkit-discuss] GetSubstructMatches and unique match Paolo Tosco
  • Re: [Rdkit-discuss] GetSubstructMatches and unique match Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] GetSubstructMatches and unique match Quoc-Tuan DO
  • Re: [Rdkit-discuss] GetSubstructMatches and unique match Paolo Tosco
  • Re: [Rdkit-discuss] GetSubstructMatches and unique match Greenpharma S.A.S.
  • Re: [Rdkit-discuss] GetSubstructMatches and unique match Jean-Marc Nuzillard
• [Rdkit-discuss] DrawMorganBit Atom Font size Victor Gawriljuk
• [Rdkit-discuss] Advanced Substructure Matching question Adelene LAI SHUEN LYN
  • Re: [Rdkit-discuss] Advanced Substructure Matching question Greg Landrum
• [Rdkit-discuss] [RDKit-discuss] rdchem.ResonanceMolSupplier cause segfault on some inputs victor viterbo via Rdkit-discuss
  • Re: [Rdkit-discuss] [RDKit-discuss] rdchem.ResonanceMolSupplier cause segfault on some inputs Paolo Tosco
• [Rdkit-discuss] Atom contributions for rdShapeHelpers.ShapeProtrudeDist Tim Dudgeon
• [Rdkit-discuss] 2020 RDKit UGM Registration open Greg Landrum
• [Rdkit-discuss] Uniqueness of bonds nCloud
  • Re: [Rdkit-discuss] [*External*] Uniqueness of bonds Guillaume GODIN
  • Re: [Rdkit-discuss] [*External*] Uniqueness of bonds nCloud
• Re: [Rdkit-discuss] Why this substructure query by SMARTS failed Greg Landrum
• [Rdkit-discuss] RDKit C wrappers? Axel Pahl
  • Re: [Rdkit-discuss] RDKit C wrappers? Riccardo Vianello
  • Re: [Rdkit-discuss] RDKit C wrappers? Axel Pahl
  • Re: [Rdkit-discuss] RDKit C wrappers? Greg Landrum
  • Re: [Rdkit-discuss] RDKit C wrappers? Axel Pahl
  • Re: [Rdkit-discuss] RDKit C wrappers? Stephan Michels
  • Re: [Rdkit-discuss] RDKit C wrappers? Axel Pahl
  • Re: [Rdkit-discuss] RDKit C wrappers? dmaziuk via Rdkit-discuss
• [Rdkit-discuss] MolLogP Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] MolLogP Greg Landrum
• [Rdkit-discuss] Restraining torsions whilst generating conformers Bruce Milne
  • Re: [Rdkit-discuss] Restraining torsions whilst generating conformers Taka Seri
  • Re: [Rdkit-discuss] Restraining torsions whilst generating conformers Bruce Milne
  • Re: [Rdkit-discuss] Restraining torsions whilst generating conformers Taka Seri
  • Re: [Rdkit-discuss] Restraining torsions whilst generating conformers Bruce Milne
• [Rdkit-discuss] ?????? Why this substructure query by SMARTS failed Zhenting Gao
• [Rdkit-discuss] RDKit Application for Google Season of the Docs Scalfani, Vincent
  • Re: [Rdkit-discuss] RDKit Application for Google Season of the Docs Tim Dudgeon
  • [Rdkit-discuss] Why this substructure query by SMARTS failed Zhenting Gao
  • Re: [Rdkit-discuss] Why this substructure query by SMARTS failed Greg Landrum
  • Re: [Rdkit-discuss] RDKit Application for Google Season of the Docs Greg Landrum
• [Rdkit-discuss] Matching atom to substructure query atom Tosstorff, Andreas via Rdkit-discuss
• [Rdkit-discuss] Problems building RDKit + JavaWrappers Thomas Eckert
  • Re: [Rdkit-discuss] Problems building RDKit + JavaWrappers Tim Dudgeon
  • Re: [Rdkit-discuss] Problems building RDKit + JavaWrappers Thomas Eckert
  • Re: [Rdkit-discuss] Problems building RDKit + JavaWrappers Tim Dudgeon
• [Rdkit-discuss] Complications with ConstrainedEmbed Tim Dudgeon
  • Re: [Rdkit-discuss] Complications with ConstrainedEmbed Paolo Tosco
  • Re: [Rdkit-discuss] Complications with ConstrainedEmbed Tim Dudgeon
  • Re: [Rdkit-discuss] Complications with ConstrainedEmbed Tim Dudgeon
  • Re: [Rdkit-discuss] Complications with ConstrainedEmbed Paolo Tosco
  • Re: [Rdkit-discuss] Complications with ConstrainedEmbed Tim Dudgeon
  • Re: [Rdkit-discuss] Complications with ConstrainedEmbed Paolo Tosco
  • Re: [Rdkit-discuss] Complications with ConstrainedEmbed Tim Dudgeon
• [Rdkit-discuss] Compilation problems on Linux Max Pinheiro Jr
  • Re: [Rdkit-discuss] Compilation problems on Linux Paolo Tosco
  • Re: [Rdkit-discuss] Compilation problems on Linux Max Pinheiro Jr
  • Re: [Rdkit-discuss] Compilation problems on Linux Paolo Tosco
  • Re: [Rdkit-discuss] Compilation problems on Linux Francois Berenger
  • Re: [Rdkit-discuss] Compilation problems on Linux Max Pinheiro Jr
• [Rdkit-discuss] 回复： Can we use Rdkit to generate pdbqt file for AutoDock Vina? Zhenting Gao
• [Rdkit-discuss] GETAWAY descriptors Chenyang Shi
  • Re: [Rdkit-discuss] [*External*] GETAWAY descriptors Guillaume GODIN
  • Re: [Rdkit-discuss] [*External*] GETAWAY descriptors Chenyang Shi
• [Rdkit-discuss] Molecular weight function Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Molecular weight function Peter S. Shenkin
  • Re: [Rdkit-discuss] Molecular weight function Navid Shervani-Tabar
  • [Rdkit-discuss] Can we use Rdkit to generate pdbqt file for AutoDock Vina? Zhenting Gao
  • Re: [Rdkit-discuss] Can we use Rdkit to generate pdbqt file for AutoDock Vina? Zhenting Gao
  • Re: [Rdkit-discuss] Can we use Rdkit to generate pdbqt file for AutoDock Vina? Maciek Wójcikowski
  • Re: [Rdkit-discuss] Molecular weight function Navid Shervani-Tabar
• [Rdkit-discuss] Multiline legend in MolsToGridImage Gustavo Seabra
  • Re: [Rdkit-discuss] Multiline legend in MolsToGridImage Greg Landrum
  • Re: [Rdkit-discuss] Multiline legend in MolsToGridImage David Cosgrove
• [Rdkit-discuss] compile py wrappers with vcpkg boost 1.72 Rasmus "Termo" Lundsgaard
  • Re: [Rdkit-discuss] compile py wrappers with vcpkg boost 1.72 Rasmus "Termo" Lundsgaard
  • Re: [Rdkit-discuss] compile py wrappers with vcpkg boost 1.72 Alan Kerstjens Medina
• [Rdkit-discuss] how is logD calculated? Ganesh Shahane
• [Rdkit-discuss] Errors in loading SDF file? Noki Lee
• [Rdkit-discuss] RDKit Chem.MolFromPDBFile ignores some files... Gustavo Seabra
  • Re: [Rdkit-discuss] RDKit Chem.MolFromPDBFile ignores some files... Alan Kerstjens Medina
  • Re: [Rdkit-discuss] RDKit Chem.MolFromPDBFile ignores some files... Gustavo Seabra
• [Rdkit-discuss] Help mapping atoms between two files Gustavo Seabra
  • Re: [Rdkit-discuss] Help mapping atoms between two files Paolo Tosco
• [Rdkit-discuss] custom fingerprints duncan smith
• [Rdkit-discuss] How to sort a list of mol objects Zhenting Gao
  • Re: [Rdkit-discuss] How to sort a list of mol objects Paolo Tosco
  • Re: [Rdkit-discuss] How to sort a list of mol objects Zhenting Gao
  • Re: [Rdkit-discuss] How to sort a list of mol objects Zhenting Gao
  • Re: [Rdkit-discuss] How to sort a list of mol objects David Cosgrove
  • [Rdkit-discuss] ?????? How to sort a list of mol objects Zhenting Gao
• [Rdkit-discuss] C++ building from source, ctest failures under Ubuntu 18.04.4 LTS VM Earl Higgins
• [Rdkit-discuss] [Administrivia] changes to list digest settings Greg Landrum
• [Rdkit-discuss] Looking for additional GSoC co-mentors Greg Landrum
  • Re: [Rdkit-discuss] Looking for additional GSoC co-mentors Geoffrey Hutchison
  • Re: [Rdkit-discuss] Looking for additional GSoC co-mentors Maciek Wójcikowski
  • Re: [Rdkit-discuss] Looking for additional GSoC co-mentors Téletchéa Stéphane
• [Rdkit-discuss] Installing related issues Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Installing related issues Greg Landrum
  • Re: [Rdkit-discuss] Installing related issues Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Installing related issues Greg Landrum
  • Re: [Rdkit-discuss] Installing related issues Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Installing related issues Greg Landrum
• [Rdkit-discuss] Synthetic Accessibility (SA) score Ganesh Shahane
  • Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Axel Pahl
  • Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Ganesh Shahane
  • Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Axel Pahl
  • Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Nils Weskamp
  • Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Ganesh Shahane
  • Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Alan Kerstjens Medina
  • Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Ganesh Shahane
  • Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Schuffenhauer, Ansgar
  • Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Ganesh Shahane
• [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’ Paolo Tosco
  • Re: [Rdkit-discuss] problem building from source - ‘CT_CHIRALITY_PROP_PREFIX’ is not a member of ‘schrodinger::mae’ Tim Dudgeon

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