rdkit-discuss

Messages by Date

2020/06/09 Re: [Rdkit-discuss] SMART reaction for closing rings Shani Levi
2020/06/09 [Rdkit-discuss] How to calculate Tanimoto similarity score between reactions ??????
2020/06/09 [Rdkit-discuss] MolSanitizerError Eduardo Mayo
2020/06/09 Re: [Rdkit-discuss] Removing disconnected hydrogens Alan Kerstjens Medina
2020/06/09 [Rdkit-discuss] Removing disconnected hydrogens Navid Shervani-Tabar
2020/06/09 Re: [Rdkit-discuss] SMART reaction for closing rings Greg Landrum
2020/06/09 [Rdkit-discuss] SMART reaction for closing rings Shani Levi
2020/06/09 Re: [Rdkit-discuss] RMSD between molecules Max Pinheiro Jr
2020/06/08 [Rdkit-discuss] RMSD between molecules Eduardo Mayo
2020/06/08 [Rdkit-discuss] Install RDKit on Portable Apps Vasos Panagiotopoulos +1-718-939-8595 Bioengineer-Financier
2020/06/08 Re: [Rdkit-discuss] Scalability of Postgres cartridge Finnerty, Jim via Rdkit-discuss
2020/06/08 [Rdkit-discuss] CIx position at NIBR Cambridge, US Stiefl, Nikolaus
2020/06/08 Re: [Rdkit-discuss] Removing solvent and ions from dataset Nicolas Bosc
2020/06/08 Re: [Rdkit-discuss] Removing solvent and ions from dataset Pierre-Marie Allard
2020/06/08 Re: [Rdkit-discuss] Removing solvent and ions from dataset Francois Berenger
2020/06/06 [Rdkit-discuss] Removing solvent and ions from dataset Max Pinheiro Jr
2020/06/05 [Rdkit-discuss] Conformer issues David Turnbull
2020/06/05 [Rdkit-discuss] Preserve Chiral flag during GetMolFrags? Good Eats
2020/06/05 Re: [Rdkit-discuss] Scalability of Postgres cartridge dmaziuk via Rdkit-discuss
2020/06/05 Re: [Rdkit-discuss] Scalability of Postgres cartridge Greg Landrum
2020/06/04 Re: [Rdkit-discuss] PathToSubmol on atom indices? Michal Krompiec
2020/06/04 Re: [Rdkit-discuss] PathToSubmol on atom indices? Chuang, Kangway
2020/06/04 [Rdkit-discuss] PathToSubmol on atom indices? Michal Krompiec
2020/06/04 Re: [Rdkit-discuss] check if there is a path between atoms in fragmented molecule Michal Krompiec
2020/06/04 Re: [Rdkit-discuss] check if there is a path between atoms in fragmented molecule Paolo Tosco
2020/06/04 [Rdkit-discuss] check if there is a path between atoms in fragmented molecule Michal Krompiec
2020/06/04 [Rdkit-discuss] Scalability of Postgres cartridge Ivan Tubert-Brohman
2020/06/03 Re: [Rdkit-discuss] Install RDKit (Docker, rapids, rdkit=2020.03.2) ?/ Greg Landrum
2020/06/03 Re: [Rdkit-discuss] Install RDKit (Docker, rapids, rdkit=2020.03.2) ?/ Markus Sitzmann
2020/06/03 [Rdkit-discuss] Install RDKit (Docker, rapids, rdkit=2020.03.2) ?/ Storer, Joey (J)
2020/06/01 Re: [Rdkit-discuss] IsBondRotatable() ? Tim Dudgeon
2020/06/01 [Rdkit-discuss] dummy atom index and coordinates Gabriele Macari
2020/05/31 Re: [Rdkit-discuss] Number of sp3 atoms Jean-Marc Nuzillard
2020/05/31 Re: [Rdkit-discuss] Number of sp3 atoms Andrew Dalke
2020/05/31 [Rdkit-discuss] Number of sp3 atoms Chris Swain via Rdkit-discuss
2020/05/31 Re: [Rdkit-discuss] IsBondRotatable() ? Jan Halborg Jensen
2020/05/31 [Rdkit-discuss] Swapping bonds in a 3D mol Tim Dudgeon
2020/05/30 [Rdkit-discuss] IsBondRotatable() ? Tim Dudgeon
2020/05/29 Re: [Rdkit-discuss] Documentation as pdf Greg Landrum
2020/05/28 [Rdkit-discuss] Documentation as pdf Eduardo Mayo
2020/05/28 Re: [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Paolo Tosco
2020/05/28 Re: [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Tim Dudgeon
2020/05/28 Re: [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Paolo Tosco
2020/05/28 Re: [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Tim Dudgeon
2020/05/28 Re: [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Paolo Tosco
2020/05/28 [Rdkit-discuss] Unknown CMake command "downloadAndCheckMD5" Tim Dudgeon
2020/05/28 Re: [Rdkit-discuss] Converting csv/xls file containing SMILES to .sdf Paolo Tosco
2020/05/28 Re: [Rdkit-discuss] Converting csv/xls file containing SMILES to .sdf Jennifer Wei via Rdkit-discuss
2020/05/28 Re: [Rdkit-discuss] Converting csv/xls file containing SMILES to .sdf Gustavo Seabra
2020/05/28 [Rdkit-discuss] Converting csv/xls file containing SMILES to .sdf ITS RDC
2020/05/26 [Rdkit-discuss] Can RDKit calculate ovality of a molecule? theozh
2020/05/26 Re: [Rdkit-discuss] Hybridization state Jean-Marc Nuzillard
2020/05/26 Re: [Rdkit-discuss] Hybridization state Ivan Tubert-Brohman
2020/05/26 [Rdkit-discuss] Hybridization state Jean-Marc Nuzillard
2020/05/20 Re: [Rdkit-discuss] Question about ECFP fingerprints when using multiprocessing and chiralty Hao
2020/05/20 Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds theozh
2020/05/20 Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds Paolo Tosco
2020/05/20 Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds theozh
2020/05/19 Re: [Rdkit-discuss] Question about ECFP fingerprints when using multiprocessing and chiralty Greg Landrum
2020/05/19 [Rdkit-discuss] Comparing sets of comformers Othman Al Bahri
2020/05/19 [Rdkit-discuss] Question about ECFP fingerprints when using multiprocessing and chiralty Hao
2020/05/19 Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds Paolo Tosco
2020/05/19 Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds theozh
2020/05/19 Re: [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds Paolo Tosco
2020/05/19 Re: [Rdkit-discuss] performance issues with PandasTools LoadSDF Mario Lovrić
2020/05/19 [Rdkit-discuss] Substructure search issue with aliphatic/aromatic bonds theozh
2020/05/19 Re: [Rdkit-discuss] performance issues with PandasTools LoadSDF Greg Landrum
2020/05/15 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
2020/05/15 [Rdkit-discuss] performance issues with PandasTools LoadSDF Mario Lovrić
2020/05/14 [Rdkit-discuss] Any known papers on reverse engineering fingerprints into structures? --> We have just published a preprint to this! Tuan Le
2020/05/14 Re: [Rdkit-discuss] rdkit SDMolSupplier stumbles over "M SAP" records:: Greg Landrum
2020/05/14 [Rdkit-discuss] rdkit SDMolSupplier stumbles over "M SAP" records:: thomas.fox
2020/05/14 Re: [Rdkit-discuss] unable to build from source with cmake balducci
2020/05/14 Re: [Rdkit-discuss] unable to build from source with cmake Paolo Tosco
2020/05/14 [Rdkit-discuss] unable to build from source with cmake balducci
2020/05/14 Re: [Rdkit-discuss] In a pickle with pandas Jincai Yang
2020/05/13 [Rdkit-discuss] making RDKit "nightly builds" available via conda Greg Landrum
2020/05/12 Re: [Rdkit-discuss] how to calculate the Morgan Fingerprint of a molecule smart? Omar H94
2020/05/12 [Rdkit-discuss] how to calculate the Morgan Fingerprint of a molecule smart? ??????
2020/05/11 [Rdkit-discuss] ETKDG improvement for small and large rings Sereina Riniker
2020/05/11 Re: [Rdkit-discuss] Sanitize molecule with explicit Hydrogens to catch an error Paolo Tosco
2020/05/11 Re: [Rdkit-discuss] Sanitize molecule with explicit Hydrogens to catch an error Ivan Tubert-Brohman
2020/05/11 [Rdkit-discuss] Sanitize molecule with explicit Hydrogens to catch an error Pablo Ramos
2020/05/11 Re: [Rdkit-discuss] GetSubstructMatches and unique match Greenpharma S.A.S.
2020/05/10 Re: [Rdkit-discuss] mol_from_ctab doesn't preserve coordinates Jan Holst Jensen
2020/05/10 Re: [Rdkit-discuss] GetSubstructMatches and unique match Paolo Tosco
2020/05/06 [Rdkit-discuss] mol_from_ctab doesn't preserve coordinates Sharang Phatak
2020/05/06 Re: [Rdkit-discuss] Usage of CombineFeatMaps Greg Landrum
2020/05/06 Re: [Rdkit-discuss] Usage of CombineFeatMaps Tim Dudgeon
2020/05/06 Re: [Rdkit-discuss] Usage of CombineFeatMaps Greg Landrum
2020/05/06 [Rdkit-discuss] Usage of CombineFeatMaps Tim Dudgeon
2020/05/06 [Rdkit-discuss] Unexpected hybridization state of oxygens Jean-Marc Nuzillard
2020/05/06 Re: [Rdkit-discuss] write sdf properties without position number Nicolas Bosc
2020/05/06 Re: [Rdkit-discuss] write sdf properties without position number Greg Landrum
2020/05/06 Re: [Rdkit-discuss] write sdf properties without position number Nicolas Bosc
2020/05/06 Re: [Rdkit-discuss] GetSubstructMatches and unique match Quoc-Tuan DO
2020/05/05 Re: [Rdkit-discuss] write sdf properties without position number Paolo Tosco
2020/05/05 [Rdkit-discuss] write sdf properties without position number Nicolas Bosc
2020/05/05 [Rdkit-discuss] Google Summer of Code 2020 Manan Goel
2020/05/05 Re: [Rdkit-discuss] GetSubstructMatches and unique match Jean-Marc Nuzillard
2020/05/05 Re: [Rdkit-discuss] GetSubstructMatches and unique match Paolo Tosco
2020/05/05 [Rdkit-discuss] Parallel conformation generation Chris Swain
2020/05/05 Re: [Rdkit-discuss] GetSubstructMatches and unique match Quoc-Tuan DO
2020/05/04 Re: [Rdkit-discuss] GetSubstructMatches and unique match Jean-Marc Nuzillard
2020/05/04 Re: [Rdkit-discuss] GetSubstructMatches and unique match Paolo Tosco
2020/05/04 [Rdkit-discuss] GetSubstructMatches and unique match Greenpharma S.A.S.
2020/05/01 Re: [Rdkit-discuss] Advanced Substructure Matching question Greg Landrum
2020/04/30 [Rdkit-discuss] DrawMorganBit Atom Font size Victor Gawriljuk
2020/04/30 [Rdkit-discuss] Advanced Substructure Matching question Adelene LAI SHUEN LYN
2020/04/29 Re: [Rdkit-discuss] [RDKit-discuss] rdchem.ResonanceMolSupplier cause segfault on some inputs Paolo Tosco
2020/04/29 [Rdkit-discuss] [RDKit-discuss] rdchem.ResonanceMolSupplier cause segfault on some inputs victor viterbo via Rdkit-discuss
2020/04/29 [Rdkit-discuss] Atom contributions for rdShapeHelpers.ShapeProtrudeDist Tim Dudgeon
2020/04/29 [Rdkit-discuss] 2020 RDKit UGM Registration open Greg Landrum
2020/04/28 Re: [Rdkit-discuss] [*External*] Uniqueness of bonds nCloud
2020/04/28 Re: [Rdkit-discuss] Restraining torsions whilst generating conformers Bruce Milne
2020/04/28 Re: [Rdkit-discuss] Problems building RDKit + JavaWrappers Tim Dudgeon
2020/04/28 Re: [Rdkit-discuss] Problems building RDKit + JavaWrappers Thomas Eckert
2020/04/27 Re: [Rdkit-discuss] [*External*] Uniqueness of bonds Guillaume GODIN
2020/04/27 [Rdkit-discuss] Uniqueness of bonds nCloud
2020/04/27 Re: [Rdkit-discuss] Why this substructure query by SMARTS failed Greg Landrum
2020/04/27 Re: [Rdkit-discuss] RDKit C wrappers? dmaziuk via Rdkit-discuss
2020/04/27 Re: [Rdkit-discuss] MolLogP Greg Landrum
2020/04/27 Re: [Rdkit-discuss] RDKit C wrappers? Axel Pahl
2020/04/27 Re: [Rdkit-discuss] RDKit C wrappers? Stephan Michels
2020/04/27 Re: [Rdkit-discuss] RDKit C wrappers? Axel Pahl
2020/04/27 Re: [Rdkit-discuss] RDKit C wrappers? Greg Landrum
2020/04/27 Re: [Rdkit-discuss] RDKit C wrappers? Axel Pahl
2020/04/26 Re: [Rdkit-discuss] RDKit C wrappers? Riccardo Vianello
2020/04/26 [Rdkit-discuss] RDKit C wrappers? Axel Pahl
2020/04/26 Re: [Rdkit-discuss] Restraining torsions whilst generating conformers Taka Seri
2020/04/26 Re: [Rdkit-discuss] Restraining torsions whilst generating conformers Bruce Milne
2020/04/25 Re: [Rdkit-discuss] Restraining torsions whilst generating conformers Taka Seri
2020/04/25 [Rdkit-discuss] MolLogP Jean-Marc Nuzillard
2020/04/25 [Rdkit-discuss] Restraining torsions whilst generating conformers Bruce Milne
2020/04/25 Re: [Rdkit-discuss] Complications with ConstrainedEmbed Tim Dudgeon
2020/04/25 [Rdkit-discuss] ?????? Why this substructure query by SMARTS failed Zhenting Gao
2020/04/23 Re: [Rdkit-discuss] Why this substructure query by SMARTS failed Greg Landrum
2020/04/23 Re: [Rdkit-discuss] RDKit Application for Google Season of the Docs Greg Landrum
2020/04/23 [Rdkit-discuss] Why this substructure query by SMARTS failed Zhenting Gao
2020/04/23 Re: [Rdkit-discuss] RDKit Application for Google Season of the Docs Tim Dudgeon
2020/04/23 [Rdkit-discuss] RDKit Application for Google Season of the Docs Scalfani, Vincent
2020/04/22 [Rdkit-discuss] Matching atom to substructure query atom Tosstorff, Andreas via Rdkit-discuss
2020/04/22 Re: [Rdkit-discuss] Problems building RDKit + JavaWrappers Tim Dudgeon
2020/04/22 [Rdkit-discuss] Problems building RDKit + JavaWrappers Thomas Eckert
2020/04/18 Re: [Rdkit-discuss] Complications with ConstrainedEmbed Paolo Tosco
2020/04/18 Re: [Rdkit-discuss] Complications with ConstrainedEmbed Tim Dudgeon
2020/04/18 Re: [Rdkit-discuss] Complications with ConstrainedEmbed Paolo Tosco
2020/04/18 Re: [Rdkit-discuss] Complications with ConstrainedEmbed Tim Dudgeon
2020/04/18 Re: [Rdkit-discuss] Complications with ConstrainedEmbed Tim Dudgeon
2020/04/17 Re: [Rdkit-discuss] Complications with ConstrainedEmbed Paolo Tosco
2020/04/17 [Rdkit-discuss] Complications with ConstrainedEmbed Tim Dudgeon
2020/04/17 Re: [Rdkit-discuss] Compilation problems on Linux Max Pinheiro Jr
2020/04/16 Re: [Rdkit-discuss] Compilation problems on Linux Francois Berenger
2020/04/15 Re: [Rdkit-discuss] compile py wrappers with vcpkg boost 1.72 Alan Kerstjens Medina
2020/04/15 Re: [Rdkit-discuss] Compilation problems on Linux Paolo Tosco
2020/04/15 Re: [Rdkit-discuss] Compilation problems on Linux Max Pinheiro Jr
2020/04/15 Re: [Rdkit-discuss] Compilation problems on Linux Paolo Tosco
2020/04/15 [Rdkit-discuss] Compilation problems on Linux Max Pinheiro Jr
2020/04/14 Re: [Rdkit-discuss] compile py wrappers with vcpkg boost 1.72 Rasmus "Termo" Lundsgaard
2020/04/12 Re: [Rdkit-discuss] [*External*] GETAWAY descriptors Chenyang Shi
2020/04/12 Re: [Rdkit-discuss] [*External*] GETAWAY descriptors Guillaume GODIN
2020/04/11 [Rdkit-discuss] 回复： Can we use Rdkit to generate pdbqt file for AutoDock Vina? Zhenting Gao
2020/04/11 [Rdkit-discuss] GETAWAY descriptors Chenyang Shi
2020/04/11 Re: [Rdkit-discuss] Can we use Rdkit to generate pdbqt file for AutoDock Vina? Maciek Wójcikowski
2020/04/11 Re: [Rdkit-discuss] Can we use Rdkit to generate pdbqt file for AutoDock Vina? Zhenting Gao
2020/04/09 [Rdkit-discuss] Can we use Rdkit to generate pdbqt file for AutoDock Vina? Zhenting Gao
2020/04/09 Re: [Rdkit-discuss] Multiline legend in MolsToGridImage David Cosgrove
2020/04/08 Re: [Rdkit-discuss] Multiline legend in MolsToGridImage Greg Landrum
2020/04/08 Re: [Rdkit-discuss] Molecular weight function Navid Shervani-Tabar
2020/04/08 Re: [Rdkit-discuss] Molecular weight function Peter S. Shenkin
2020/04/08 [Rdkit-discuss] Molecular weight function Navid Shervani-Tabar
2020/04/08 [Rdkit-discuss] Multiline legend in MolsToGridImage Gustavo Seabra
2020/04/08 [Rdkit-discuss] compile py wrappers with vcpkg boost 1.72 Rasmus "Termo" Lundsgaard
2020/04/08 [Rdkit-discuss] how is logD calculated? Ganesh Shahane
2020/04/07 [Rdkit-discuss] Errors in loading SDF file? Noki Lee
2020/04/05 Re: [Rdkit-discuss] RDKit Chem.MolFromPDBFile ignores some files... Gustavo Seabra
2020/04/05 Re: [Rdkit-discuss] RDKit Chem.MolFromPDBFile ignores some files... Alan Kerstjens Medina
2020/04/05 [Rdkit-discuss] ?????? How to sort a list of mol objects Zhenting Gao
2020/04/05 Re: [Rdkit-discuss] How to sort a list of mol objects David Cosgrove
2020/04/05 Re: [Rdkit-discuss] How to sort a list of mol objects Zhenting Gao
2020/04/04 [Rdkit-discuss] RDKit Chem.MolFromPDBFile ignores some files... Gustavo Seabra
2020/04/04 Re: [Rdkit-discuss] Help mapping atoms between two files Paolo Tosco
2020/04/04 [Rdkit-discuss] Help mapping atoms between two files Gustavo Seabra
2020/04/03 [Rdkit-discuss] custom fingerprints duncan smith
2020/04/03 Re: [Rdkit-discuss] How to sort a list of mol objects Zhenting Gao
2020/04/03 Re: [Rdkit-discuss] How to sort a list of mol objects Paolo Tosco
2020/04/03 [Rdkit-discuss] How to sort a list of mol objects Zhenting Gao
2020/04/03 Re: [Rdkit-discuss] Looking for additional GSoC co-mentors Maciek Wójcikowski
2020/04/02 [Rdkit-discuss] C++ building from source, ctest failures under Ubuntu 18.04.4 LTS VM Earl Higgins
2020/04/02 Re: [Rdkit-discuss] Looking for additional GSoC co-mentors Téletchéa Stéphane
2020/04/01 [Rdkit-discuss] [Administrivia] changes to list digest settings Greg Landrum
2020/04/01 Re: [Rdkit-discuss] Looking for additional GSoC co-mentors Geoffrey Hutchison
2020/04/01 Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Ganesh Shahane
2020/04/01 Re: [Rdkit-discuss] Installing related issues Greg Landrum
2020/04/01 Re: [Rdkit-discuss] Installing related issues Navid Shervani-Tabar
2020/04/01 Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Schuffenhauer, Ansgar
2020/04/01 Re: [Rdkit-discuss] Installing related issues Greg Landrum
2020/04/01 Re: [Rdkit-discuss] Installing related issues Navid Shervani-Tabar
2020/04/01 Re: [Rdkit-discuss] Installing related issues Greg Landrum
2020/04/01 Re: [Rdkit-discuss] Synthetic Accessibility (SA) score Alan Kerstjens Medina