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[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
Re: [Rdkit-discuss] problem building from source - ‘CT_CHIRALITY_PROP_PREFIX’ is not a member of ‘schrodinger::mae’
Tim Dudgeon
Re: [Rdkit-discuss] In a pickle with pandas
Markus Heller
Re: [Rdkit-discuss] In a pickle with pandas
Tim Dudgeon
Re: [Rdkit-discuss] In a pickle with pandas
Jincai Yang
[Rdkit-discuss] 2020.03.1 RDKit Release
Greg Landrum
[Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier?
Jean-Marc Nuzillard
Re: [Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier?
Paolo Tosco
Re: [Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier?
Jean-Marc Nuzillard
Re: [Rdkit-discuss] Closing a file opened by Chem.SDMolSupplier?
Jean-Marc Nuzillard
[Rdkit-discuss] oxidation number
Marco Stenta
[Rdkit-discuss] MMPA implementation in C++
Emanuel Ehmki
[Rdkit-discuss] Availability of command line scripts
Manish Sud
[Rdkit-discuss] chaining mcs and rgd properly
Dennis Moccia
[Rdkit-discuss] Branched peptide MolFromHELM problem
Graham Simpson
Re: [Rdkit-discuss] Branched peptide MolFromHELM problem
Greg Landrum
[Rdkit-discuss] Get the Exact Mass from a Molecular Formula field
Pierre-Marie Allard
Re: [Rdkit-discuss] Get the Exact Mass from a Molecular Formula field
Jason Biggs
[Rdkit-discuss] Save clusters
Francesco Coppola
Re: [Rdkit-discuss] Save clusters
Paolo Tosco
[Rdkit-discuss] Fwd: Save clusters
Omar H94
[Rdkit-discuss] Categorizing carbocations
Shani Levi
Re: [Rdkit-discuss] Categorizing carbocations
Omar H94
[Rdkit-discuss] MMFF Atoms type definitions
Omar H94
Re: [Rdkit-discuss] MMFF Atoms type definitions
Paolo Tosco
Re: [Rdkit-discuss] MMFF Atoms type definitions
Alan Kerstjens Medina
[Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated.
Earl Higgins
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