rdkit-discuss
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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
[Rdkit-discuss] InChI to Mol to InChi
JEAN-MARC NUZILLARD
Re: [Rdkit-discuss] InChI to Mol to InChi
Jason Biggs
Re: [Rdkit-discuss] InChI to Mol to InChi
Yingfeng Wang
Re: [Rdkit-discuss] InChI to Mol to InChi
Dmitri Maziuk via Rdkit-discuss
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
[Rdkit-discuss] Chem.RenumberAtoms() not working properly
Justin Sanders
Re: [Rdkit-discuss] Chem.RenumberAtoms() not working properly
Justin Sanders
[Rdkit-discuss] Highlight bonds with translucent color
Max Pinheiro Jr
Re: [Rdkit-discuss] implicit conversion of smart pointer with version 2018_03_4
Yingfeng Wang
Re: [Rdkit-discuss] RGroup matching in RGroup decomposition code
Stiefl, Nikolaus
[Rdkit-discuss] Question about (generic) Murcko frameworks
Gonzalo Colmenarejo
[Rdkit-discuss] assigning bond orders from reference: problems with COOH group
Mariana Assmann
Re: [Rdkit-discuss] assigning bond orders from reference: problems with COOH group
Paolo Tosco
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