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• [Rdkit-discuss] GenerateDepictionMatching2DStructure question Patrick Walters
  • Re: [Rdkit-discuss] GenerateDepictionMatching2DStructure question Lukas Pravda
  • Re: [Rdkit-discuss] GenerateDepictionMatching2DStructure question Greg Landrum
  • Re: [Rdkit-discuss] GenerateDepictionMatching2DStructure question Patrick Walters
• Re: [Rdkit-discuss] Displaying Mol Objects Gerrit Micheel
• [Rdkit-discuss] Smarts 2 mol and reverse. Errors with charges? Bjerrum, Esben Jannik
  • Re: [Rdkit-discuss] Smarts 2 mol and reverse. Errors with charges? Greg Landrum
• [Rdkit-discuss] HELM support in rdkit thomas.fox
• [Rdkit-discuss] Tautomer database comparison Gerrit Micheel
  • Re: [Rdkit-discuss] Tautomer database comparison Greg Landrum
• [Rdkit-discuss] The RDKit and Google Summer of Code 2019 Greg Landrum
• [Rdkit-discuss] ordering of m1 and m2 gives different values for ShapeTanimotoDist Susan Leung
  • Re: [Rdkit-discuss] ordering of m1 and m2 gives different values for ShapeTanimotoDist Greg Landrum
• [Rdkit-discuss] Plot multiple molecules on a mpl axes Eric Jonas
• [Rdkit-discuss] RDKit dlls compatability with Unity Esther Barlow-Smith
  • Re: [Rdkit-discuss] RDKit dlls compatability with Unity Greg Landrum
• [Rdkit-discuss] Adding Props to Conformations Adam Moyer
  • Re: [Rdkit-discuss] Adding Props to Conformations Greg Landrum
• [Rdkit-discuss] Rdkit setup Yifei Xing
• [Rdkit-discuss] Unable to build RDKit C# wrapper due to boost libraries Esther Barlow-Smith
  • Re: [Rdkit-discuss] Unable to build RDKit C# wrapper due to boost libraries Paolo Tosco
  • Re: [Rdkit-discuss] Unable to build RDKit C# wrapper due to boost libraries Esther Barlow-Smith
  • Re: [Rdkit-discuss] Unable to build RDKit C# wrapper due to boost libraries Paolo Tosco
  • Re: [Rdkit-discuss] Unable to build RDKit C# wrapper due to boost libraries Esther Barlow-Smith
• [Rdkit-discuss] Get num of heavy atoms returns incorrect value Lukas Pravda
  • Re: [Rdkit-discuss] Get num of heavy atoms returns incorrect value Paolo Tosco
  • Re: [Rdkit-discuss] Get num of heavy atoms returns incorrect value Lukas Pravda
  • Re: [Rdkit-discuss] Get num of heavy atoms returns incorrect value Greg Landrum
• [Rdkit-discuss] Sayle tautomer hash in RDKit Marco Stenta
• [Rdkit-discuss] Error: "Invariant Violation" when using EmbedMolecule() Martin Pillich
• [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix? Henrique Castro
  • Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix? Greg Landrum
  • Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix? Guillaume GODIN
  • Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix? Henrique Castro
  • Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix? Guillaume GODIN
  • Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix? Greg Landrum
  • Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix? Guillaume GODIN
• [Rdkit-discuss] Problem with DrawMorganBits of Indolizine Jasmin
  • Re: [Rdkit-discuss] Problem with DrawMorganBits of Indolizine Greg Landrum
  • Re: [Rdkit-discuss] Problem with DrawMorganBits of Indolizine Jasmin
• [Rdkit-discuss] Fwd: Pharmacophore matching conformations Omar H94
• [Rdkit-discuss] History of RDKit Czodrowski, Paul
  • Re: [Rdkit-discuss] History of RDKit Markus Sitzmann
  • Re: [Rdkit-discuss] History of RDKit Greg Landrum
  • Re: [Rdkit-discuss] History of RDKit Greg Landrum
  • Re: [Rdkit-discuss] History of RDKit Czodrowski, Paul
  • Re: [Rdkit-discuss] History of RDKit Greg Landrum
• [Rdkit-discuss] Question about bond aromaticity change detection Haris Hasic
  • Re: [Rdkit-discuss] Question about bond aromaticity change detection Greg Landrum
  • Re: [Rdkit-discuss] Question about bond aromaticity change detection Haris Hasic
  • Re: [Rdkit-discuss] Question about bond aromaticity change detection Greg Landrum
• [Rdkit-discuss] Updates to multiprocessing functionality in command line scripts Manish Sud
• [Rdkit-discuss] CIP_Rank Phuong Chau
  • Re: [Rdkit-discuss] CIP_Rank Greg Landrum
• [Rdkit-discuss] find chiral centers KENNETH PAUL RIVADENEIRA GUADAMUD
  • Re: [Rdkit-discuss] find chiral centers Greg Landrum
• [Rdkit-discuss] molecular dynamics using RDkit only James T. Metz via Rdkit-discuss
  • Re: [Rdkit-discuss] molecular dynamics using RDkit only Paolo Tosco
  • Re: [Rdkit-discuss] molecular dynamics using RDkit only Geoffrey Hutchison
• [Rdkit-discuss] How to fragment a molecule as in Morgan fingerprints? Thomas Evangelidis
  • Re: [Rdkit-discuss] How to fragment a molecule as in Morgan fingerprints? Greg Landrum
• [Rdkit-discuss] CIPRank error Phuong Chau
  • Re: [Rdkit-discuss] CIPRank error Greg Landrum
• [Rdkit-discuss] 2019.03.1 Compile failure Gianluca Sforna
• [Rdkit-discuss] Which method to prefer for computing 2D coordinates Jose Manuel Gally
  • Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates Lukas Pravda
  • Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates Thomas Evangelidis
  • Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates Jose Manuel Gally
  • Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates Peter S. Shenkin
  • Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates Lukas Pravda
  • Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates Jose Manuel Gally
  • Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates Greg Landrum
• [Rdkit-discuss] 2019.03.1 RDKit Release Greg Landrum
  • Re: [Rdkit-discuss] 2019.03.1 RDKit Release Markus Sitzmann
  • Re: [Rdkit-discuss] [Rdkit-announce] 2019.03.1 RDKit Release Drew Gibson via Rdkit-discuss
  • Re: [Rdkit-discuss] [Rdkit-announce] 2019.03.1 RDKit Release Greg Landrum
• [Rdkit-discuss] Ipc descriptor values too large for float32 Christoph Hillisch
  • Re: [Rdkit-discuss] Ipc descriptor values too large for float32 Taka Seri
• [Rdkit-discuss] PDBe-KB ligand centric pages survey Lukas Pravda
• [Rdkit-discuss] FreeSASA proberadius Illimar Hugo Rekand
• [Rdkit-discuss] reaction SMARTS and double bonds Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] reaction SMARTS and double bonds Greg Landrum
  • Re: [Rdkit-discuss] reaction SMARTS and double bonds Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] reaction SMARTS and double bonds Greg Landrum
  • Re: [Rdkit-discuss] reaction SMARTS and double bonds Jean-Marc Nuzillard
• [Rdkit-discuss] Beta of the 2019.03 release available Greg Landrum
  • Re: [Rdkit-discuss] Beta of the 2019.03 release available Markus Sitzmann
  • Re: [Rdkit-discuss] Beta of the 2019.03 release available Paolo Tosco
• [Rdkit-discuss] Conformer generation with torsion restraints/frozen atoms Angelica Parente
  • Re: [Rdkit-discuss] Conformer generation with torsion restraints/frozen atoms Jan Halborg Jensen
• [Rdkit-discuss] Dihedral Restraints Phuong Chau
  • Re: [Rdkit-discuss] Dihedral Restraints Greg Landrum
• [Rdkit-discuss] Mapped compound, symmetry, and stereochemistry Phillip Yen via Rdkit-discuss
  • Re: [Rdkit-discuss] Mapped compound, symmetry, and stereochemistry Greg Landrum
• [Rdkit-discuss] multiThreads OptimizeMoleculeConf with constraint? Rafal Roszak
  • Re: [Rdkit-discuss] multiThreads OptimizeMoleculeConf with constraint? Paolo Tosco
• [Rdkit-discuss] Generating all trans structure Phuong Chau
  • Re: [Rdkit-discuss] Generating all trans structure Greg Landrum
• [Rdkit-discuss] Get list of dihedrals using atom names/numbers from PDB Angelica Parente
  • Re: [Rdkit-discuss] Get list of dihedrals using atom names/numbers from PDB Paolo Tosco
• [Rdkit-discuss] ForwardSDMolSupplier, stdin, and python 3.7 Andy
  • Re: [Rdkit-discuss] ForwardSDMolSupplier, stdin, and python 3.7 Paolo Tosco
  • Re: [Rdkit-discuss] ForwardSDMolSupplier, stdin, and python 3.7 Andy
• Re: [Rdkit-discuss] Open-source business models and the RDKit (Greg Landrum) Chris Swain via Rdkit-discuss
  • Re: [Rdkit-discuss] Open-source business models and the RDKit (Greg Landrum) Andrew Dalke
• [Rdkit-discuss] Smarts conversion help Li, Xiaobo [xiaoboli]
  • Re: [Rdkit-discuss] Smarts conversion help Patrick Walters
  • Re: [Rdkit-discuss] Smarts conversion help Jason Biggs
  • Re: [Rdkit-discuss] Smarts conversion help Greg Landrum
• [Rdkit-discuss] Open-source business models and the RDKit Greg Landrum
  • Re: [Rdkit-discuss] Open-source business models and the RDKit Greg Landrum
  • Re: [Rdkit-discuss] Open-source business models and the RDKit Greg Landrum
  • Re: [Rdkit-discuss] Open-source business models and the RDKit Geoffrey Hutchison
  • Re: [Rdkit-discuss] Open-source business models and the RDKit Francois Berenger
  • Re: [Rdkit-discuss] Open-source business models and the RDKit Francois Berenger
  • Re: [Rdkit-discuss] Open-source business models and the RDKit Greg Landrum
  • Re: [Rdkit-discuss] Open-source business models and the RDKit Czodrowski, Paul
  • Re: [Rdkit-discuss] Open-source business models and the RDKit Greg Landrum
  • Re: [Rdkit-discuss] Open-source business models and the RDKit Andrew Dalke
  • Re: [Rdkit-discuss] Open-source business models and the RDKit Bennion, Brian via Rdkit-discuss
  • Re: [Rdkit-discuss] Open-source business models and the RDKit Andrew Dalke
• [Rdkit-discuss] Spacing of dashes in downward wedge Axel Pahl
  • Re: [Rdkit-discuss] Spacing of dashes in downward wedge Paolo Tosco
  • Re: [Rdkit-discuss] Spacing of dashes in downward wedge Axel Pahl
• [Rdkit-discuss] ComputeMolVolume Stamatia Zavitsanou
  • Re: [Rdkit-discuss] ComputeMolVolume Greg Landrum
• [Rdkit-discuss] Is there any way to protonate a molecule? HC.Ji
  • Re: [Rdkit-discuss] Is there any way to protonate a molecule? Patrick Walters
  • Re: [Rdkit-discuss] Is there any way to protonate a molecule? Jan Halborg Jensen
  • Re: [Rdkit-discuss] Is there any way to protonate a molecule? Greg Landrum
• [Rdkit-discuss] Is there any way to get atom neighbors that are beyond one bond length away? Illimar Hugo Rekand
  • Re: [Rdkit-discuss] Is there any way to get atom neighbors that are beyond one bond length away? Greg Landrum
• [Rdkit-discuss] chemfp preprint Andrew Dalke
  • Re: [Rdkit-discuss] chemfp preprint Markus Sitzmann
  • Re: [Rdkit-discuss] chemfp preprint Francois Berenger
  • Re: [Rdkit-discuss] chemfp preprint Geoffrey Hutchison
  • Re: [Rdkit-discuss] chemfp preprint Greg Landrum
  • Re: [Rdkit-discuss] chemfp preprint Andrew Dalke
• [Rdkit-discuss] Installation issue in make step Sergio Martinez Cuesta
• [Rdkit-discuss] Drawing quality image with PandasTools.FrameToGridImage Bakary N'tji Diallo
  • Re: [Rdkit-discuss] Drawing quality image with PandasTools.FrameToGridImage Taka Seri
  • Re: [Rdkit-discuss] Drawing quality image with PandasTools.FrameToGridImage Greg Landrum
• [Rdkit-discuss] add hydrogen after its removal Pavel
  • Re: [Rdkit-discuss] add hydrogen after its removal Paolo Tosco
  • Re: [Rdkit-discuss] add hydrogen after its removal Pavel
• [Rdkit-discuss] Conda install broken? Tim Dudgeon
• [Rdkit-discuss] Does RDKit Java have the functionality for calculating the 3D descriptors? Xuan Cao
• [Rdkit-discuss] search inside a RXN file Jerry Zhang
• [Rdkit-discuss] anaconda and virtualenv Tom Zhang
  • Re: [Rdkit-discuss] anaconda and virtualenv Malgorzata Werner
  • Re: [Rdkit-discuss] anaconda and virtualenv Matthew Swain via Rdkit-discuss
  • Re: [Rdkit-discuss] anaconda and virtualenv Jerry Zhang
• [Rdkit-discuss] Structure-Based Drug Design James T. Metz via Rdkit-discuss
  • Re: [Rdkit-discuss] Structure-Based Drug Design Czodrowski, Paul
  • Re: [Rdkit-discuss] Structure-Based Drug Design Thomas Evangelidis
  • Re: [Rdkit-discuss] Structure-Based Drug Design Bakary N'tji Diallo
  • Re: [Rdkit-discuss] Structure-Based Drug Design Malitha Kabir
  • Re: [Rdkit-discuss] Structure-Based Drug Design Maciek Wójcikowski
• [Rdkit-discuss] [Announcement] 8th RDKit UGM in Hamburg, Germany Greg Landrum
  • Re: [Rdkit-discuss] [Announcement] 8th RDKit UGM in Hamburg, Germany Axel Pahl
• [Rdkit-discuss] PDB file that can be read in Gromacs Phuong Chau
  • Re: [Rdkit-discuss] PDB file that can be read in Gromacs Dmitri Maziuk via Rdkit-discuss
• [Rdkit-discuss] Is there an easy way of iterating over multiple RXN definitions in an RDFile James Wallace
  • Re: [Rdkit-discuss] Is there an easy way of iterating over multiple RXN definitions in an RDFile Greg Landrum
  • Re: [Rdkit-discuss] Is there an easy way of iterating over multiple RXN definitions in an RDFile James Wallace
• [Rdkit-discuss] problem when doing Chem.MolFromSmiles() Chencheng Fan
  • Re: [Rdkit-discuss] problem when doing Chem.MolFromSmiles() Ivan Tubert-Brohman
• [Rdkit-discuss] fast hydrogen count in molecule Rafal Roszak
  • Re: [Rdkit-discuss] fast hydrogen count in molecule Greg Landrum
• [Rdkit-discuss] AM1-BCC charges for small molecules James T. Metz via Rdkit-discuss
  • Re: [Rdkit-discuss] AM1-BCC charges for small molecules Paolo Tosco
  • Re: [Rdkit-discuss] AM1-BCC charges for small molecules kz fm
  • Re: [Rdkit-discuss] AM1-BCC charges for small molecules Francois Berenger
• [Rdkit-discuss] Partial join of molecular fragments Marco Podda
  • Re: [Rdkit-discuss] Partial join of molecular fragments Greg Landrum
  • Re: [Rdkit-discuss] Partial join of molecular fragments Marco Podda
  • [Rdkit-discuss] Are there Ubuntu packages for rdkit for python-3.6 somewhere? Francois Berenger
  • Re: [Rdkit-discuss] Are there Ubuntu packages for rdkit for python-3.6 somewhere? Greg Landrum
  • Re: [Rdkit-discuss] Partial join of molecular fragments Greg Landrum
  • [Rdkit-discuss] Rdkit and jupyter notebook Tom Zhang
  • Re: [Rdkit-discuss] Rdkit and jupyter notebook Greg Landrum
• [Rdkit-discuss] Getting chemical reactions from BRICS or RECAP fragmentation Peyrat Gautier
  • Re: [Rdkit-discuss] Getting chemical reactions from BRICS or RECAP fragmentation Greg Landrum
• [Rdkit-discuss] RDKIT Build Problems Markus Sitzmann
  • Re: [Rdkit-discuss] RDKIT Build Problems Greg Landrum
  • Re: [Rdkit-discuss] RDKIT Build Problems Markus Sitzmann
• [Rdkit-discuss] Bug with Calculation of aromatic rings? Colin Bournez
  • Re: [Rdkit-discuss] Bug with Calculation of aromatic rings? Greg Landrum
  • Re: [Rdkit-discuss] Bug with Calculation of aromatic rings? Colin Bournez
  • Re: [Rdkit-discuss] Bug with Calculation of aromatic rings? Michal Krompiec
  • Re: [Rdkit-discuss] Bug with Calculation of aromatic rings? Colin Bournez
  • Re: [Rdkit-discuss] Bug with Calculation of aromatic rings? David Cosgrove
  • Re: [Rdkit-discuss] Bug with Calculation of aromatic rings? Peter S. Shenkin
• [Rdkit-discuss] Errors Thrown while building the copy Krishna Swaroop K
  • Re: [Rdkit-discuss] Errors Thrown while building the copy Greg Landrum
• [Rdkit-discuss] Difficulty building the local copy of the repo Krishna Swaroop K
  • Re: [Rdkit-discuss] Difficulty building the local copy of the repo Greg Landrum
• [Rdkit-discuss] Availability of multiprocessing functionality in command line scripts Manish Sud
• [Rdkit-discuss] problem when transferring Smiles to 3D structure Chencheng Fan
  • Re: [Rdkit-discuss] problem when transferring Smiles to 3D structure Greg Landrum

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