rdkit-discuss

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2020/01/22 Re: [Rdkit-discuss] acepentalene aromaticity perception Peter S. Shenkin
2020/01/22 Re: [Rdkit-discuss] acepentalene aromaticity perception Greg Landrum
2020/01/21 Re: [Rdkit-discuss] SMARTS and ring closure Jean-Marc Nuzillard
2020/01/20 Re: [Rdkit-discuss] Compiling rdkit-Release_2019_09_3 with python 3.7.5 and gnu gcc, g++ on MacOS 10.15 Francois Berenger
2020/01/20 Re: [Rdkit-discuss] Compiling rdkit-Release_2019_09_3 with python 3.7.5 and gnu gcc, g++ on MacOS 10.15 Zoltan Takacs
2020/01/20 Re: [Rdkit-discuss] Compiling rdkit-Release_2019_09_3 with python 3.7.5 and gnu gcc, g++ on MacOS 10.15 Greg Landrum
2020/01/18 [Rdkit-discuss] Compiling rdkit-Release_2019_09_3 with python 3.7.5 and gnu gcc, g++ on MacOS 10.15 Zoltan Takacs
2020/01/17 Re: [Rdkit-discuss] RD Kit Cartridge Postgresql upgrade Tim Dudgeon
2020/01/17 Re: [Rdkit-discuss] SMARTS and ring closure Brice Hoffmann
2020/01/17 Re: [Rdkit-discuss] [EXTERNAL] SMARTS and ring closure Richard Hall
2020/01/17 [Rdkit-discuss] SMARTS and ring closure Jean-Marc Nuzillard
2020/01/16 Re: [Rdkit-discuss] RD Kit Cartridge Postgresql upgrade dmaziuk via Rdkit-discuss
2020/01/16 Re: [Rdkit-discuss] RD Kit Cartridge Postgresql upgrade Greg Landrum
2020/01/16 Re: [Rdkit-discuss] Interactive plots in Jupyter notebooks (Chris Swain) Chris Swain via Rdkit-discuss
2020/01/15 [Rdkit-discuss] Problems with wildcard atoms in a sdf import Michael Wleklinski
2020/01/15 Re: [Rdkit-discuss] Interactive plots in Jupyter notebooks Jan Halborg Jensen
2020/01/15 Re: [Rdkit-discuss] Interactive plots in Jupyter notebooks Jennifer Hemmerich
2020/01/15 Re: [Rdkit-discuss] Interactive plots in Jupyter notebooks Axel Pahl
2020/01/15 [Rdkit-discuss] Interactive plots in Jupyter notebooks Chris Swain via Rdkit-discuss
2020/01/14 [Rdkit-discuss] if you are a RDKit user in Japan and you are free between Mar. 19-20 2020 Francois Berenger
2020/01/14 [Rdkit-discuss] Multi-threaded conformer generation question topgunhaides .
2020/01/14 [Rdkit-discuss] RD Kit Cartridge Postgresql upgrade Webster Homer
2020/01/14 [Rdkit-discuss] multi-threaded conformer generation issues topgunhaides .
2020/01/14 Re: [Rdkit-discuss] FindMCS and chiral molecules Greg Landrum
2020/01/14 Re: [Rdkit-discuss] Alignment using GetO3A Paolo Tosco
2020/01/14 Re: [Rdkit-discuss] EmbedMultipleConfs empty list Greg Landrum
2020/01/14 [Rdkit-discuss] Alignment using GetO3A Chu, Charmaine
2020/01/12 Re: [Rdkit-discuss] Making Morgan Fingerprints more SMILES-like Kramer, Christian via Rdkit-discuss
2020/01/12 [Rdkit-discuss] EmbedMultipleConfs empty list ジャンベールフローリアン
2020/01/10 [Rdkit-discuss] FindMCS and chiral molecules Luan Carvalho Martins
2020/01/09 Re: [Rdkit-discuss] acepentalene aromaticity perception Peter S. Shenkin
2020/01/09 Re: [Rdkit-discuss] Exhaustive fragmentation of molecules Peter St. John
2020/01/09 [Rdkit-discuss] acepentalene aromaticity perception Andrew Dalke
2020/01/09 Re: [Rdkit-discuss] Making Morgan Fingerprints more SMILES-like Greg Landrum
2020/01/09 [Rdkit-discuss] Making Morgan Fingerprints more SMILES-like Kramer, Christian via Rdkit-discuss
2020/01/08 Re: [Rdkit-discuss] Exhaustive fragmentation of molecules Francois Berenger
2020/01/08 [Rdkit-discuss] (no subject) Victor Viterbo
2020/01/08 Re: [Rdkit-discuss] Exhaustive fragmentation of molecules Paolo Tosco
2020/01/08 [Rdkit-discuss] Exhaustive fragmentation of molecules Puck van Gerwen
2020/01/08 [Rdkit-discuss] Exhaustive fragmentation of molecules Puck van Gerwen
2020/01/06 Re: [Rdkit-discuss] passing options to javac when building from source Tim Dudgeon
2020/01/06 Re: [Rdkit-discuss] passing options to javac when building from source Tim Dudgeon
2020/01/05 Re: [Rdkit-discuss] passing options to javac when building from source Francois Berenger
2020/01/05 Re: [Rdkit-discuss] bond order is lost in reaction transformation Devendra Dhaked
2020/01/03 Re: [Rdkit-discuss] bond order is lost in reaction transformation Paolo Tosco
2020/01/03 [Rdkit-discuss] bond order is lost in reaction transformation Devendra Dhaked
2020/01/03 Re: [Rdkit-discuss] passing options to javac when building from source Paolo Tosco
2020/01/03 Re: [Rdkit-discuss] passing options to javac when building from source Tim Dudgeon
2020/01/03 Re: [Rdkit-discuss] compiling C++examples from "Release_2019_09_2" Rasmus "Termo" Lundsgaard
2020/01/03 Re: [Rdkit-discuss] compiling C++examples from "Release_2019_09_2" Rasmus "Termo" Lundsgaard
2020/01/02 Re: [Rdkit-discuss] compiling C++examples from "Release_2019_09_2" Dan Nealschneider
2020/01/02 [Rdkit-discuss] compiling C++examples from "Release_2019_09_2" Rasmus "Termo" Lundsgaard
2019/12/30 Re: [Rdkit-discuss] SDF writer problem Drew Gibson via Rdkit-discuss
2019/12/29 [Rdkit-discuss] SDF writer problem Mak Kit Kay
2019/12/27 Re: [Rdkit-discuss] Standardizer code from Java Greg Landrum
2019/12/26 [Rdkit-discuss] Standardizer code from Java Tim Dudgeon
2019/12/26 Re: [Rdkit-discuss] passing options to javac when building from source Paolo Tosco
2019/12/26 [Rdkit-discuss] passing options to javac when building from source Tim Dudgeon
2019/12/20 Re: [Rdkit-discuss] Code efficiency improvement Dimitri Maziuk via Rdkit-discuss
2019/12/20 Re: [Rdkit-discuss] Compatibility with pylint in vscode ??????
2019/12/19 Re: [Rdkit-discuss] Code efficiency improvement Francois Berenger
2019/12/19 Re: [Rdkit-discuss] Code efficiency improvement topgunhaides .
2019/12/19 Re: [Rdkit-discuss] Code efficiency improvement topgunhaides .
2019/12/19 Re: [Rdkit-discuss] Code efficiency improvement topgunhaides .
2019/12/19 Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge Peter Schmidtke
2019/12/19 Re: [Rdkit-discuss] Code efficiency improvement Michal Krompiec
2019/12/19 Re: [Rdkit-discuss] Code efficiency improvement Rafal Roszak
2019/12/19 Re: [Rdkit-discuss] Code efficiency improvement Greg Landrum
2019/12/18 Re: [Rdkit-discuss] Code efficiency improvement topgunhaides .
2019/12/18 Re: [Rdkit-discuss] Code efficiency improvement Michal Krompiec
2019/12/18 [Rdkit-discuss] Code efficiency improvement topgunhaides .
2019/12/17 Re: [Rdkit-discuss] The "maxAttempts" option in "EmbedMultipleConfs" Michal Krompiec
2019/12/17 Re: [Rdkit-discuss] The "maxAttempts" option in "EmbedMultipleConfs" Tim Dudgeon
2019/12/17 Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge Peter Schmidtke
2019/12/17 Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Lukas Pravda
2019/12/17 Re: [Rdkit-discuss] The "maxAttempts" option in "EmbedMultipleConfs" topgunhaides .
2019/12/17 Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge Maciek Wójcikowski
2019/12/17 Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge Maciek Wójcikowski
2019/12/17 Re: [Rdkit-discuss] The "maxAttempts" option in "EmbedMultipleConfs" Tim Dudgeon
2019/12/17 [Rdkit-discuss] The "maxAttempts" option in "EmbedMultipleConfs" topgunhaides .
2019/12/17 [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge Peter Schmidtke
2019/12/16 Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand (Dimitri Maziuk) Chris Swain via Rdkit-discuss
2019/12/16 Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Paolo Tosco
2019/12/16 Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Dimitri Maziuk via Rdkit-discuss
2019/12/16 Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Illimar Hugo Rekand
2019/12/16 Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Paolo Tosco
2019/12/16 Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Illimar Hugo Rekand
2019/12/16 Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand Dimitri Maziuk via Rdkit-discuss
2019/12/16 Re: [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines Greg Landrum
2019/12/16 [Rdkit-discuss] Constructing a mol object from a PDB ligand Illimar Hugo Rekand
2019/12/15 [Rdkit-discuss] Observations about RDKit performance: PatternFingerprinter, Windows, Linux and Virtual machines Thomas Strunz
2019/12/12 Re: [Rdkit-discuss] RD Kit PostgreSQL in a container Tim Dudgeon
2019/12/12 Re: [Rdkit-discuss] Clearing isotope info Andrew Dalke
2019/12/12 [Rdkit-discuss] RMSD between embedded conformers and input 3D structure topgunhaides .
2019/12/12 Re: [Rdkit-discuss] Clearing isotope info Tim Dudgeon
2019/12/12 Re: [Rdkit-discuss] Clearing isotope info Rafal Roszak
2019/12/11 Re: [Rdkit-discuss] About RemoveHs and AddHs topgunhaides .
2019/12/11 Re: [Rdkit-discuss] Clearing isotope info Greg Landrum
2019/12/11 [Rdkit-discuss] Clearing isotope info Tim Dudgeon
2019/12/10 Re: [Rdkit-discuss] About RemoveHs and AddHs Paolo Tosco
2019/12/10 [Rdkit-discuss] About RemoveHs and AddHs topgunhaides .
2019/12/10 Re: [Rdkit-discuss] Turn off warning in Huckel calculations. Paolo Tosco
2019/12/10 [Rdkit-discuss] Turn off warning in Huckel calculations. Jan Halborg Jensen
2019/12/08 Re: [Rdkit-discuss] Need help with setting up the RDkit in Ubuntu Francois Berenger
2019/12/08 [Rdkit-discuss] Need help with setting up the RDkit in Ubuntu ITS RDC
2019/12/05 Re: [Rdkit-discuss] decomposing products to reactants from an rxn Téletchéa Stéphane
2019/12/04 Re: [Rdkit-discuss] RD Kit PostgreSQL in a container Markus Sitzmann
2019/12/04 Re: [Rdkit-discuss] Perceived bond orders of RNA PDB-files Paul Emsley
2019/12/04 Re: [Rdkit-discuss] decomposing products to reactants from an rxn Peter Schmidtke
2019/12/04 Re: [Rdkit-discuss] Clustering changes conformer ID? topgunhaides .
2019/12/04 Re: [Rdkit-discuss] RD Kit PostgreSQL in a container Paolo Tosco
2019/12/04 [Rdkit-discuss] RD Kit PostgreSQL in a container Webster Homer
2019/12/04 Re: [Rdkit-discuss] decomposing products to reactants from an rxn Peter Schmidtke
2019/12/04 Re: [Rdkit-discuss] decomposing products to reactants from an rxn Greg Landrum
2019/12/04 Re: [Rdkit-discuss] Perceived bond orders of RNA PDB-files Paolo Tosco
2019/12/04 Re: [Rdkit-discuss] decomposing products to reactants from an rxn Greg Landrum
2019/12/04 [Rdkit-discuss] Perceived bond orders of RNA PDB-files Illimar Hugo Rekand
2019/12/04 Re: [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Greg Landrum
2019/12/03 Re: [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Rasmus "Termo" Lundsgaard
2019/12/03 Re: [Rdkit-discuss] decomposing products to reactants from an rxn Peter Schmidtke
2019/12/03 Re: [Rdkit-discuss] (no subject) Eric Murphy
2019/12/03 Re: [Rdkit-discuss] (no subject) Paolo Tosco
2019/12/03 Re: [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Greg Landrum
2019/12/03 Re: [Rdkit-discuss] (no subject) Eric Murphy
2019/12/03 Re: [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Rasmus "Termo" Lundsgaard
2019/12/03 Re: [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Paolo Tosco
2019/12/03 Re: [Rdkit-discuss] Segmentation fault when using MMFFOptimizeMoleculeConfs Paolo Tosco
2019/12/03 [Rdkit-discuss] handling of stereo information from mol files when not sanitizing Rasmus "Termo" Lundsgaard
2019/12/03 Re: [Rdkit-discuss] Segmentation fault when using MMFFOptimizeMoleculeConfs Paolo Tosco
2019/12/03 [Rdkit-discuss] Segmentation fault when using MMFFOptimizeMoleculeConfs Kas Houthuijs
2019/12/03 Re: [Rdkit-discuss] (no subject) Paolo Tosco
2019/12/02 [Rdkit-discuss] (no subject) Eric Murphy
2019/12/02 Re: [Rdkit-discuss] Folding count vectors Benjamin Datko
2019/12/02 Re: [Rdkit-discuss] Atom pairs, pi-electrons Imidazole Benjamin Datko
2019/12/02 Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Thomas Evangelidis
2019/12/02 Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Greg Landrum
2019/12/02 Re: [Rdkit-discuss] Converting Bond Order Matrices to SMILES format Joshua Meyers
2019/12/02 Re: [Rdkit-discuss] FW: rdkit Chiral Morgan Fingerprint unexpected behaviour Schuffenhauer, Ansgar
2019/12/02 Re: [Rdkit-discuss] Converting Bond Order Matrices to SMILES format Jan Halborg Jensen
2019/12/02 [Rdkit-discuss] Converting Bond Order Matrices to SMILES format Pablo Ramos
2019/12/02 Re: [Rdkit-discuss] decomposing products to reactants from an rxn Greg Landrum
2019/12/02 Re: [Rdkit-discuss] Atom pairs, pi-electrons Imidazole Greg Landrum
2019/12/02 Re: [Rdkit-discuss] Atom pairs, pi-electrons Imidazole Greg Landrum
2019/12/02 Re: [Rdkit-discuss] FW: rdkit Chiral Moragn Fingerprint unexpected behaviour Greg Landrum
2019/12/02 [Rdkit-discuss] decomposing products to reactants from an rxn Peter Schmidtke
2019/12/02 Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Greg Landrum
2019/12/02 Re: [Rdkit-discuss] Clustering changes conformer ID? Greg Landrum
2019/12/01 Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Thomas Evangelidis
2019/11/27 Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Shojiro Shibayama
2019/11/27 Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Paolo Tosco
2019/11/27 Re: [Rdkit-discuss] Aromatic vs Olefinic Carbos Paolo Tosco
2019/11/27 [Rdkit-discuss] Aromatic vs Olefinic Carbos Ben Davidson
2019/11/27 Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Thomas Evangelidis
2019/11/26 Re: [Rdkit-discuss] Open3DAlign scoring of existing alignment? Paolo Tosco
2019/11/26 [Rdkit-discuss] Open3DAlign scoring of existing alignment? James Davidson
2019/11/25 [Rdkit-discuss] Clustering changes conformer ID? topgunhaides .
2019/11/25 Re: [Rdkit-discuss] RemoveConformer() topgunhaides .
2019/11/25 [Rdkit-discuss] FW: rdkit Chiral Moragn Fingerprint unexpected behaviour Schuffenhauer, Ansgar
2019/11/25 Re: [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Thomas Evangelidis
2019/11/24 Re: [Rdkit-discuss] Atom pairs, pi-electrons Imidazole Benjamin Datko
2019/11/22 Re: [Rdkit-discuss] RemoveConformer() Omar H94
2019/11/22 [Rdkit-discuss] RemoveConformer() topgunhaides .
2019/11/22 [Rdkit-discuss] How to pass atomic charge as atom invariant to ECFP? Thomas Evangelidis
2019/11/21 Re: [Rdkit-discuss] 5th in silico drug design workshop in Olomouc Pavel Polishchuk
2019/11/21 [Rdkit-discuss] Atom pairs, pi-electrons Imidazole Benjamin Datko
2019/11/20 Re: [Rdkit-discuss] Morgan Fingerprint one-to-one relation Greg Landrum
2019/11/20 [Rdkit-discuss] RMS matrix from GetConformerRMSMatrix topgunhaides .
2019/11/20 [Rdkit-discuss] Morgan Fingerprint one-to-one relation Paul Zierep via Rdkit-discuss
2019/11/20 Re: [Rdkit-discuss] Hydrogens involved in "stereochemistry" are not removed by RemoveHs() Ivan Tubert-Brohman
2019/11/20 Re: [Rdkit-discuss] [*External*] Re: Try to reproduce a code working in January Guillaume GODIN
2019/11/20 Re: [Rdkit-discuss] Try to reproduce a code working in January Taka Seri
2019/11/20 [Rdkit-discuss] 5th in silico drug design workshop in Olomouc Pavel Polishchuk
2019/11/20 Re: [Rdkit-discuss] Folding count vectors Francois Berenger
2019/11/19 [Rdkit-discuss] Try to reproduce a code working in January Guillaume GODIN
2019/11/19 Re: [Rdkit-discuss] Hydrogens involved in "stereochemistry" are not removed by RemoveHs() Greg Landrum
2019/11/19 Re: [Rdkit-discuss] The "confID" for "MMFFOptimizeMoleculeConfs" topgunhaides .
2019/11/19 Re: [Rdkit-discuss] The "confID" for "MMFFOptimizeMoleculeConfs" Paolo Tosco
2019/11/19 [Rdkit-discuss] The "confID" for "MMFFOptimizeMoleculeConfs" topgunhaides .
2019/11/19 [Rdkit-discuss] assign all bond directions in SMILES Andrew Dalke
2019/11/19 Re: [Rdkit-discuss] Folding count vectors Benjamin Datko
2019/11/19 Re: [Rdkit-discuss] Anaconda installation without hard dependency on Intel MKl (windows) Thomas Strunz
2019/11/18 Re: [Rdkit-discuss] Folding count vectors Francois Berenger
2019/11/18 Re: [Rdkit-discuss] MolToSmiles preserve atom order Andrew Dalke
2019/11/18 Re: [Rdkit-discuss] Hydrogens involved in "stereochemistry" are not removed by RemoveHs() Andrew Dalke
2019/11/18 [Rdkit-discuss] Folding count vectors Benjamin Datko
2019/11/18 Re: [Rdkit-discuss] ff.Minimize vs MMFFOptimize topgunhaides .
2019/11/18 Re: [Rdkit-discuss] ff.Minimize vs MMFFOptimize Paolo Tosco
2019/11/18 Re: [Rdkit-discuss] MolToSmiles preserve atom order Rafal Roszak
2019/11/18 [Rdkit-discuss] ff.Minimize vs MMFFOptimize topgunhaides .
2019/11/18 Re: [Rdkit-discuss] Questions about adding and removing hydrogen atoms topgunhaides .
2019/11/18 Re: [Rdkit-discuss] MolToSmiles preserve atom order David Cosgrove
2019/11/18 Re: [Rdkit-discuss] MolToSmiles preserve atom order Rocco Moretti
2019/11/18 Re: [Rdkit-discuss] MolToSmiles preserve atom order David Cosgrove
2019/11/18 Re: [Rdkit-discuss] Questions about adding and removing hydrogen atoms Paolo Tosco
2019/11/18 Re: [Rdkit-discuss] Questions about adding and removing hydrogen atoms Omar H94
2019/11/18 Re: [Rdkit-discuss] Questions about adding and removing hydrogen atoms topgunhaides .
2019/11/18 [Rdkit-discuss] MolToSmiles preserve atom order Rafal Roszak
2019/11/17 Re: [Rdkit-discuss] Fragmentation Help Paolo Tosco
2019/11/17 [Rdkit-discuss] Concatenate Smiles Markus Grimm via Rdkit-discuss
2019/11/16 [Rdkit-discuss] Fragmentation Help Ben Davidson