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• • Re: [Rdkit-discuss] Alignment using GetO3A Paolo Tosco
• [Rdkit-discuss] EmbedMultipleConfs empty list ジャンベール フローリアン
  • Re: [Rdkit-discuss] EmbedMultipleConfs empty list Greg Landrum
• [Rdkit-discuss] FindMCS and chiral molecules Luan Carvalho Martins
  • Re: [Rdkit-discuss] FindMCS and chiral molecules Greg Landrum
• [Rdkit-discuss] acepentalene aromaticity perception Andrew Dalke
  • Re: [Rdkit-discuss] acepentalene aromaticity perception Peter S. Shenkin
  • Re: [Rdkit-discuss] acepentalene aromaticity perception Greg Landrum
  • Re: [Rdkit-discuss] acepentalene aromaticity perception Peter S. Shenkin
  • Re: [Rdkit-discuss] acepentalene aromaticity perception Andrew Dalke
  • Re: [Rdkit-discuss] acepentalene aromaticity perception Peter S. Shenkin
  • Re: [Rdkit-discuss] acepentalene aromaticity perception Greg Landrum
• [Rdkit-discuss] Making Morgan Fingerprints more SMILES-like Kramer, Christian via Rdkit-discuss
  • Re: [Rdkit-discuss] Making Morgan Fingerprints more SMILES-like Greg Landrum
  • Re: [Rdkit-discuss] Making Morgan Fingerprints more SMILES-like Kramer, Christian via Rdkit-discuss
• [Rdkit-discuss] Exhaustive fragmentation of molecules Puck van Gerwen
  • Re: [Rdkit-discuss] Exhaustive fragmentation of molecules Peter St. John
  • [Rdkit-discuss] Exhaustive fragmentation of molecules Puck van Gerwen
  • Re: [Rdkit-discuss] Exhaustive fragmentation of molecules Paolo Tosco
  • Re: [Rdkit-discuss] Exhaustive fragmentation of molecules Francois Berenger
• [Rdkit-discuss] bond order is lost in reaction transformation Devendra Dhaked
  • Re: [Rdkit-discuss] bond order is lost in reaction transformation Paolo Tosco
  • Re: [Rdkit-discuss] bond order is lost in reaction transformation Devendra Dhaked
• [Rdkit-discuss] compiling C++examples from "Release_2019_09_2" Rasmus "Termo" Lundsgaard
  • Re: [Rdkit-discuss] compiling C++examples from "Release_2019_09_2" Dan Nealschneider
  • Re: [Rdkit-discuss] compiling C++examples from "Release_2019_09_2" Rasmus "Termo" Lundsgaard
  • Re: [Rdkit-discuss] compiling C++examples from "Release_2019_09_2" Rasmus "Termo" Lundsgaard
• [Rdkit-discuss] Standardizer code from Java Tim Dudgeon
  • Re: [Rdkit-discuss] Standardizer code from Java Greg Landrum
  • Re: [Rdkit-discuss] Standardizer code from Java Tim Dudgeon
  • Re: [Rdkit-discuss] Standardizer code from Java Greg Landrum
  • [Rdkit-discuss] SDF writer problem Mak Kit Kay
  • Re: [Rdkit-discuss] SDF writer problem Drew Gibson via Rdkit-discuss
• [Rdkit-discuss] passing options to javac when building from source Tim Dudgeon
  • Re: [Rdkit-discuss] passing options to javac when building from source Paolo Tosco
  • Re: [Rdkit-discuss] passing options to javac when building from source Tim Dudgeon
  • Re: [Rdkit-discuss] passing options to javac when building from source Paolo Tosco
  • Re: [Rdkit-discuss] passing options to javac when building from source Tim Dudgeon
  • Re: [Rdkit-discuss] passing options to javac when building from source Francois Berenger
  • Re: [Rdkit-discuss] passing options to javac when building from source Tim Dudgeon
• [Rdkit-discuss] Code efficiency improvement topgunhaides .
  • Re: [Rdkit-discuss] Code efficiency improvement Michal Krompiec
  • Re: [Rdkit-discuss] Code efficiency improvement topgunhaides .
  • Re: [Rdkit-discuss] Code efficiency improvement Rafal Roszak
  • Re: [Rdkit-discuss] Code efficiency improvement topgunhaides .
  • Re: [Rdkit-discuss] Code efficiency improvement Michal Krompiec
  • Re: [Rdkit-discuss] Code efficiency improvement topgunhaides .
  • Re: [Rdkit-discuss] Code efficiency improvement Greg Landrum
  • Re: [Rdkit-discuss] Code efficiency improvement topgunhaides .
  • Re: [Rdkit-discuss] Code efficiency improvement Francois Berenger
  • Re: [Rdkit-discuss] Code efficiency improvement Dimitri Maziuk via Rdkit-discuss
• [Rdkit-discuss] The "maxAttempts" option in "EmbedMultipleConfs" topgunhaides .
  • Re: [Rdkit-discuss] The "maxAttempts" option in "EmbedMultipleConfs" Tim Dudgeon
  • Re: [Rdkit-discuss] The "maxAttempts" option in "EmbedMultipleConfs" topgunhaides .
  • Re: [Rdkit-discuss] The "maxAttempts" option in "EmbedMultipleConfs" Tim Dudgeon
  • Re: [Rdkit-discuss] The "maxAttempts" option in "EmbedMultipleConfs" Michal Krompiec
• [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge Peter Schmidtke
  • Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge Maciek Wójcikowski
  • Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge Maciek Wójcikowski
  • Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge Peter Schmidtke
  • Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge Peter Schmidtke
• Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand (Dimitri Maziuk) Chris Swain via Rdkit-discuss
• [Rdkit-discuss] Constructing a mol object from a PDB ligand Illimar Hugo Rekand
  • Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Dimitri Maziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Illimar Hugo Rekand
  • Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Dimitri Maziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Paolo Tosco
  • Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Illimar Hugo Rekand
  • Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Paolo Tosco
  • Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Lukas Pravda
• [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines Thomas Strunz
  • Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines Greg Landrum
  • Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines Thomas Strunz
  • Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines Maciek Wójcikowski
  • Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines Thomas Strunz
  • Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines Jan Holst Jensen
  • Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines Thomas Strunz
• [Rdkit-discuss] RMSD between embedded conformers and input 3D structure topgunhaides .
• [Rdkit-discuss] Clearing isotope info Tim Dudgeon
  • Re: [Rdkit-discuss] Clearing isotope info Greg Landrum
  • Re: [Rdkit-discuss] Clearing isotope info Rafal Roszak
  • Re: [Rdkit-discuss] Clearing isotope info Tim Dudgeon
  • Re: [Rdkit-discuss] Clearing isotope info Andrew Dalke
• [Rdkit-discuss] About RemoveHs and AddHs topgunhaides .
  • Re: [Rdkit-discuss] About RemoveHs and AddHs Paolo Tosco
  • Re: [Rdkit-discuss] About RemoveHs and AddHs topgunhaides .
• [Rdkit-discuss] Turn off warning in Huckel calculations. Jan Halborg Jensen
  • Re: [Rdkit-discuss] Turn off warning in Huckel calculations. Paolo Tosco
• [Rdkit-discuss] Need help with setting up the RDkit in Ubuntu ITS RDC
  • Re: [Rdkit-discuss] Need help with setting up the RDkit in Ubuntu Francois Berenger
• [Rdkit-discuss] RD Kit PostgreSQL in a container Webster Homer
  • Re: [Rdkit-discuss] RD Kit PostgreSQL in a container Paolo Tosco
  • Re: [Rdkit-discuss] RD Kit PostgreSQL in a container Markus Sitzmann
  • Re: [Rdkit-discuss] RD Kit PostgreSQL in a container Tim Dudgeon
• [Rdkit-discuss] Perceived bond orders of RNA PDB-files Illimar Hugo Rekand
  • Re: [Rdkit-discuss] Perceived bond orders of RNA PDB-files Paolo Tosco
  • Re: [Rdkit-discuss] Perceived bond orders of RNA PDB-files Paul Emsley
• [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Rasmus "Termo" Lundsgaard
  • Re: [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Paolo Tosco
  • Re: [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Rasmus "Termo" Lundsgaard
  • Re: [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Greg Landrum
  • Re: [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Rasmus "Termo" Lundsgaard
  • Re: [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Greg Landrum
• [Rdkit-discuss] Segmentation fault when using MMFFOptimizeMoleculeConfs Kas Houthuijs
  • Re: [Rdkit-discuss] Segmentation fault when using MMFFOptimizeMoleculeConfs Paolo Tosco
  • Re: [Rdkit-discuss] Segmentation fault when using MMFFOptimizeMoleculeConfs Paolo Tosco
• Re: [Rdkit-discuss] FW: rdkit Chiral Morgan Fingerprint unexpected behaviour Schuffenhauer, Ansgar
• [Rdkit-discuss] Converting Bond Order Matrices to SMILES format Pablo Ramos
  • Re: [Rdkit-discuss] Converting Bond Order Matrices to SMILES format Jan Halborg Jensen
  • Re: [Rdkit-discuss] Converting Bond Order Matrices to SMILES format Joshua Meyers
• [Rdkit-discuss] decomposing products to reactants from an rxn Peter Schmidtke
  • Re: [Rdkit-discuss] decomposing products to reactants from an rxn Greg Landrum
  • Re: [Rdkit-discuss] decomposing products to reactants from an rxn Peter Schmidtke
  • Re: [Rdkit-discuss] decomposing products to reactants from an rxn Greg Landrum
  • Re: [Rdkit-discuss] decomposing products to reactants from an rxn Peter Schmidtke
  • Re: [Rdkit-discuss] decomposing products to reactants from an rxn Greg Landrum
  • Re: [Rdkit-discuss] decomposing products to reactants from an rxn Peter Schmidtke
  • Re: [Rdkit-discuss] decomposing products to reactants from an rxn Téletchéa Stéphane
• [Rdkit-discuss] Aromatic vs Olefinic Carbos Ben Davidson
  • Re: [Rdkit-discuss] Aromatic vs Olefinic Carbos Paolo Tosco
• [Rdkit-discuss] Open3DAlign scoring of existing alignment? James Davidson
  • Re: [Rdkit-discuss] Open3DAlign scoring of existing alignment? Paolo Tosco
• [Rdkit-discuss] Clustering changes conformer ID? topgunhaides .
  • Re: [Rdkit-discuss] Clustering changes conformer ID? Greg Landrum
  • Re: [Rdkit-discuss] Clustering changes conformer ID? topgunhaides .
• [Rdkit-discuss] FW: rdkit Chiral Moragn Fingerprint unexpected behaviour Schuffenhauer, Ansgar
  • Re: [Rdkit-discuss] FW: rdkit Chiral Moragn Fingerprint unexpected behaviour Greg Landrum
• [Rdkit-discuss] RemoveConformer() topgunhaides .
  • Re: [Rdkit-discuss] RemoveConformer() Omar H94
  • Re: [Rdkit-discuss] RemoveConformer() topgunhaides .
• [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Thomas Evangelidis
  • Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Thomas Evangelidis
  • Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Thomas Evangelidis
  • Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Paolo Tosco
  • Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Thomas Evangelidis
  • Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Greg Landrum
  • Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Greg Landrum
  • Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Thomas Evangelidis
  • Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Shojiro Shibayama
• [Rdkit-discuss] Atom pairs, pi-electrons Imidazole Benjamin Datko
  • Re: [Rdkit-discuss] Atom pairs, pi-electrons Imidazole Benjamin Datko
  • Re: [Rdkit-discuss] Atom pairs, pi-electrons Imidazole Greg Landrum
  • Re: [Rdkit-discuss] Atom pairs, pi-electrons Imidazole Greg Landrum
  • Re: [Rdkit-discuss] Atom pairs, pi-electrons Imidazole Benjamin Datko
• [Rdkit-discuss] RMS matrix from GetConformerRMSMatrix topgunhaides .
• [Rdkit-discuss] Morgan Fingerprint one-to-one relation Paul Zierep via Rdkit-discuss
  • Re: [Rdkit-discuss] Morgan Fingerprint one-to-one relation Greg Landrum
• [Rdkit-discuss] 5th in silico drug design workshop in Olomouc Pavel Polishchuk
  • Re: [Rdkit-discuss] 5th in silico drug design workshop in Olomouc Pavel Polishchuk
• [Rdkit-discuss] Try to reproduce a code working in January Guillaume GODIN
  • Re: [Rdkit-discuss] Try to reproduce a code working in January Taka Seri
  • Re: [Rdkit-discuss] [*External*] Re: Try to reproduce a code working in January Guillaume GODIN
• [Rdkit-discuss] The "confID" for "MMFFOptimizeMoleculeConfs" topgunhaides .
  • Re: [Rdkit-discuss] The "confID" for "MMFFOptimizeMoleculeConfs" Paolo Tosco
  • Re: [Rdkit-discuss] The "confID" for "MMFFOptimizeMoleculeConfs" topgunhaides .
• [Rdkit-discuss] assign all bond directions in SMILES Andrew Dalke
• [Rdkit-discuss] Folding count vectors Benjamin Datko
  • Re: [Rdkit-discuss] Folding count vectors Francois Berenger
  • Re: [Rdkit-discuss] Folding count vectors Benjamin Datko
  • Re: [Rdkit-discuss] Folding count vectors Francois Berenger
  • Re: [Rdkit-discuss] Folding count vectors Benjamin Datko
• [Rdkit-discuss] ff.Minimize vs MMFFOptimize topgunhaides .
  • Re: [Rdkit-discuss] ff.Minimize vs MMFFOptimize Paolo Tosco
  • Re: [Rdkit-discuss] ff.Minimize vs MMFFOptimize topgunhaides .
• [Rdkit-discuss] MolToSmiles preserve atom order Rafal Roszak
  • Re: [Rdkit-discuss] MolToSmiles preserve atom order David Cosgrove
  • Re: [Rdkit-discuss] MolToSmiles preserve atom order Rocco Moretti
  • Re: [Rdkit-discuss] MolToSmiles preserve atom order David Cosgrove
  • Re: [Rdkit-discuss] MolToSmiles preserve atom order Rafal Roszak
  • Re: [Rdkit-discuss] MolToSmiles preserve atom order Andrew Dalke
• [Rdkit-discuss] Concatenate Smiles Markus Grimm via Rdkit-discuss
• [Rdkit-discuss] Fragmentation Help Ben Davidson
  • Re: [Rdkit-discuss] Fragmentation Help Paolo Tosco
• [Rdkit-discuss] Second call for mmpdb funding Andrew Dalke
• [Rdkit-discuss] rdkit cartridge stereo search is inconsistent Webster Homer
  • Re: [Rdkit-discuss] rdkit cartridge stereo search is inconsistent Greg Landrum
• [Rdkit-discuss] RD Kit Cartridge setting do_chiral_sss flag with Java JDBC Webster Homer
  • Re: [Rdkit-discuss] RD Kit Cartridge setting do_chiral_sss flag with Java JDBC Greg Landrum
  • Re: [Rdkit-discuss] RD Kit Cartridge setting do_chiral_sss flag with Java JDBC Webster Homer
  • Re: [Rdkit-discuss] RD Kit Cartridge setting do_chiral_sss flag with Java JDBC Webster Homer
  • Re: [Rdkit-discuss] RD Kit Cartridge setting do_chiral_sss flag with Java JDBC Greg Landrum
• Re: [Rdkit-discuss] numpy array to bit vector Thomas Evangelidis
  • Re: [Rdkit-discuss] numpy array to bit vector Greg Landrum
  • Re: [Rdkit-discuss] numpy array to bit vector Maciek Wójcikowski
  • Re: [Rdkit-discuss] numpy array to bit vector Greg Landrum
  • Re: [Rdkit-discuss] numpy array to bit vector Thomas Evangelidis
• [Rdkit-discuss] Random (?) highlighting in pandas dataframe Markus Heller
  • Re: [Rdkit-discuss] Random (?) highlighting in pandas dataframe Markus Heller
  • Re: [Rdkit-discuss] Random (?) highlighting in pandas dataframe Greg Landrum
• [Rdkit-discuss] Adjust protonation state of molecules Markus Heller
  • Re: [Rdkit-discuss] Adjust protonation state of molecules Czodrowski, Paul
• [Rdkit-discuss] Questions about adding and removing hydrogen atoms topgunhaides .
  • Re: [Rdkit-discuss] Questions about adding and removing hydrogen atoms Greg Landrum
  • Re: [Rdkit-discuss] Questions about adding and removing hydrogen atoms topgunhaides .
  • Re: [Rdkit-discuss] Questions about adding and removing hydrogen atoms Omar H94
  • Re: [Rdkit-discuss] Questions about adding and removing hydrogen atoms Paolo Tosco
  • Re: [Rdkit-discuss] Questions about adding and removing hydrogen atoms topgunhaides .
• [Rdkit-discuss] Different InChI: RDKit Knime Vs RDKit Python Christos Kannas
  • Re: [Rdkit-discuss] Different InChI: RDKit Knime Vs RDKit Python Jan Holst Jensen
• [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Thomas Strunz

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