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• [Rdkit-discuss] Isotope labeling Eduardo Mayo
  • Re: [Rdkit-discuss] Isotope labeling Paolo Tosco
• [Rdkit-discuss] NeurIPS 2020 Workshop on Machine Learning for Molecules: Call for Papers Jennifer Wei via Rdkit-discuss
• [Rdkit-discuss] Display Molecules within IPython Console Scalfani, Vincent
  • Re: [Rdkit-discuss] Display Molecules within IPython Console Greg Landrum
  • Re: [Rdkit-discuss] Display Molecules within IPython Console Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] Display Molecules within IPython Console Scalfani, Vincent
• [Rdkit-discuss] Embedding planar ring with Hs Puck van Gerwen
• [Rdkit-discuss] result discrepancy between SubstructLibrary, PatternFingerprint comparison and HasSubstructMatch Thomas Evangelidis
  • Re: [Rdkit-discuss] result discrepancy between SubstructLibrary, PatternFingerprint comparison and HasSubstructMatch Greg Landrum
  • Re: [Rdkit-discuss] result discrepancy between SubstructLibrary, PatternFingerprint comparison and HasSubstructMatch Greg Landrum
  • Re: [Rdkit-discuss] result discrepancy between SubstructLibrary, PatternFingerprint comparison and HasSubstructMatch Thomas Evangelidis
• [Rdkit-discuss] appending new rows in dataframe with stereo-isomers Marawan Hussien via Rdkit-discuss
  • Re: [Rdkit-discuss] appending new rows in dataframe with stereo-isomers Ines Smit
• [Rdkit-discuss] c++ atomic lifetime Jason Biggs
  • Re: [Rdkit-discuss] c++ atomic lifetime dmaziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] c++ atomic lifetime Nils Weskamp
  • Re: [Rdkit-discuss] c++ atomic lifetime dmaziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] c++ atomic lifetime Dan Nealschneider
  • Re: [Rdkit-discuss] c++ atomic lifetime David Cosgrove
  • Re: [Rdkit-discuss] c++ atomic lifetime Jason Biggs
  • Re: [Rdkit-discuss] c++ atomic lifetime dmaziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] c++ atomic lifetime Jason Biggs
  • Re: [Rdkit-discuss] c++ atomic lifetime Greg Landrum
  • Re: [Rdkit-discuss] c++ atomic lifetime Paul Emsley
  • Re: [Rdkit-discuss] c++ atomic lifetime dmaziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] c++ atomic lifetime Paolo Tosco
• [Rdkit-discuss] How to set rdMolStandardize.CleanupParameters.maxTautomer for tautomer canonicalization Fiorella Ruggiu
  • Re: [Rdkit-discuss] How to set rdMolStandardize.CleanupParameters.maxTautomer for tautomer canonicalization Paolo Tosco
  • Re: [Rdkit-discuss] How to set rdMolStandardize.CleanupParameters.maxTautomer for tautomer canonicalization Fiorella Ruggiu
• [Rdkit-discuss] 2D coord for hydrogens Mark Mackey
  • Re: [Rdkit-discuss] 2D coord for hydrogens Fiorella Ruggiu
  • Re: [Rdkit-discuss] 2D coord for hydrogens Paolo Tosco
  • Re: [Rdkit-discuss] 2D coord for hydrogens Mark Mackey
• [Rdkit-discuss] EmbedMolecule and chirality Tim Dudgeon
• [Rdkit-discuss] Valence coding in atom block of SDF files written by RDKit Jean-Marc Nuzillard
  • [Rdkit-discuss] Valence coding in atom block of SDF files written by RDKit Paolo Tosco
  • Re: [Rdkit-discuss] Valence coding in atom block of SDF files written by RDKit Jean-Marc Nuzillard
• [Rdkit-discuss] Need help with MMFFOptimize ITS RDC
  • Re: [Rdkit-discuss] Need help with MMFFOptimize Paolo Tosco
• [Rdkit-discuss] Keeping 3D coordinates from sdf file Puck van Gerwen
  • Re: [Rdkit-discuss] Keeping 3D coordinates from sdf file Paolo Tosco
  • Re: [Rdkit-discuss] Keeping 3D coordinates from sdf file Puck van Gerwen
  • Re: [Rdkit-discuss] Keeping 3D coordinates from sdf file Sunhwan Jo
  • Re: [Rdkit-discuss] Keeping 3D coordinates from sdf file Paolo Tosco
  • Re: [Rdkit-discuss] Keeping 3D coordinates from sdf file Puck van Gerwen
• [Rdkit-discuss] Atom Order Canonicalization Jeffrey Van santen
  • Re: [Rdkit-discuss] Atom Order Canonicalization Paolo Tosco
  • Re: [Rdkit-discuss] Atom Order Canonicalization Jeffrey Van santen
• [Rdkit-discuss] The difference between rdkit.Chem.Descriptors and rdkit.Chem.rdMolDescriptors Hao Zheng via Rdkit-discuss
• [Rdkit-discuss] Registration for the 2020 virtual RDKit UGM Greg Landrum
• [Rdkit-discuss] Matching SMILES to SMARTS Burbidge Robert (Hyper Recruitment Solutions Limited)
  • Re: [Rdkit-discuss] Matching SMILES to SMARTS Greg Landrum
  • Re: [Rdkit-discuss] [External] Re: Matching SMILES to SMARTS Burbidge Robert (Hyper Recruitment Solutions Limited)
• [Rdkit-discuss] get ionic bonds Behnaz Hoseyni
  • Re: [Rdkit-discuss] get ionic bonds Greg Landrum
  • Re: [Rdkit-discuss] get ionic bonds Greg Landrum
• [Rdkit-discuss] Num .Of Benzene rings and Substitents Raghuram Srinivas
  • Re: [Rdkit-discuss] Num .Of Benzene rings and Substitents Taka Seri
• [Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error Pitanti Chalowa
  • Re: [Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error Greg Landrum
  • Re: [Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error Pitanti Chalowa
  • Re: [Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error dmaziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error Francois Berenger
  • Re: [Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error Greg Landrum
• [Rdkit-discuss] mol2 file with atom type that is suitable for amber Nikhil Maroli
  • Re: [Rdkit-discuss] mol2 file with atom type that is suitable for amber Greg Landrum
  • Re: [Rdkit-discuss] mol2 file with atom type that is suitable for amber Paul Emsley
• [Rdkit-discuss] calculation of spherical harmonics coefficients for 3D molecules? James T. Metz via Rdkit-discuss
  • Re: [Rdkit-discuss] calculation of spherical harmonics coefficients for 3D molecules? Greg Landrum
• [Rdkit-discuss] Alignment of alkane chains Patel, Lara Anne via Rdkit-discuss
• [Rdkit-discuss] RDKit installation problem Sebastián J . Castro
  • Re: [Rdkit-discuss] RDKit installation problem David Cosgrove
  • Re: [Rdkit-discuss] RDKit installation problem Lukas Pravda
  • Re: [Rdkit-discuss] RDKit installation problem Francois Berenger
  • Re: [Rdkit-discuss] RDKit installation problem Scalfani, Vincent
  • [Rdkit-discuss] rdkit installation problem Moorthy Suresh
  • [Rdkit-discuss] non-element elements Brian Peterson
  • Re: [Rdkit-discuss] non-element elements Francois Berenger
• [Rdkit-discuss] PandasTools.WriteSDF Chirality Bits Sean Stromberg
  • Re: [Rdkit-discuss] PandasTools.WriteSDF Chirality Bits Greg Landrum
  • Re: [Rdkit-discuss] PandasTools.WriteSDF Chirality Bits Sean Stromberg
• [Rdkit-discuss] Build matching 3D structure Rafael da Fonseca Lameiro
  • Re: [Rdkit-discuss] Build matching 3D structure Tim Dudgeon
• [Rdkit-discuss] Manganese ion as a radical? Lukas Pravda
  • Re: [Rdkit-discuss] Manganese ion as a radical? Greg Landrum
• [Rdkit-discuss] draw molecule without rescaling or translating Jason Biggs
  • Re: [Rdkit-discuss] draw molecule without rescaling or translating David Cosgrove
  • Re: [Rdkit-discuss] draw molecule without rescaling or translating Jason Biggs
• [Rdkit-discuss] Detail information of layered fingerprint and pre-defined substructure list 송선빈
  • Re: [Rdkit-discuss] Detail information of layered fingerprint and pre-defined substructure list Greg Landrum
• [Rdkit-discuss] Define identical atoms in SMARTS pattern Jan Halborg Jensen
  • Re: [Rdkit-discuss] Define identical atoms in SMARTS pattern Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] Define identical atoms in SMARTS pattern Hao
  • Re: [Rdkit-discuss] Define identical atoms in SMARTS pattern David Cosgrove
  • Re: [Rdkit-discuss] Define identical atoms in SMARTS pattern Jan Halborg Jensen
• [Rdkit-discuss] [request] Detail information of layered fingerprint and pre-defined substructure list 송선빈
• [Rdkit-discuss] Handling PDB files Tim Dudgeon
  • Re: [Rdkit-discuss] Handling PDB files Maciek Wójcikowski
• [Rdkit-discuss] Conformer generation David Turnbull
  • Re: [Rdkit-discuss] Conformer generation David Turnbull
  • Re: [Rdkit-discuss] Conformer generation Chuang, Kangway
• [Rdkit-discuss] Adjusting weight when merging feature maps Tim Dudgeon
• [Rdkit-discuss] RDKit installation for C++ topgunhaides
  • Re: [Rdkit-discuss] RDKit installation for C++ dmaziuk via Rdkit-discuss
  • Re: [Rdkit-discuss] RDKit installation for C++ Greg Landrum
  • Re: [Rdkit-discuss] RDKit installation for C++ Alan Kerstjens Medina
• [Rdkit-discuss] RDKit/tautomers Da'Adoosh Binyamin
  • Re: [Rdkit-discuss] RDKit/tautomers Markus Sitzmann
  • Re: [Rdkit-discuss] RDKit/tautomers Da'Adoosh Binyamin
• [Rdkit-discuss] Saving FeatMap Tim Dudgeon
• [Rdkit-discuss] Unrecognized bond impeding use of Chem.GetShortestPath() Itastu Da Mac
  • Re: [Rdkit-discuss] Unrecognized bond impeding use of Chem.GetShortestPath() Greg Landrum
• [Rdkit-discuss] Trouble with Chem.MolFromSmiles ITS RDC
  • Re: [Rdkit-discuss] Trouble with Chem.MolFromSmiles Luke Zulauf via Rdkit-discuss
  • Re: [Rdkit-discuss] Trouble with Chem.MolFromSmiles ITS RDC
  • Re: [Rdkit-discuss] Trouble with Chem.MolFromSmiles ITS RDC
• [Rdkit-discuss] Senior Software Engineer in Cheminformatics job opening at Zymergen Luke Zulauf via Rdkit-discuss
• [Rdkit-discuss] changes in chirality in rdkit? Bennion, Brian via Rdkit-discuss
  • Re: [Rdkit-discuss] changes in chirality in rdkit? Rafal Roszak
  • Re: [Rdkit-discuss] changes in chirality in rdkit? Bennion, Brian via Rdkit-discuss
  • Re: [Rdkit-discuss] changes in chirality in rdkit? Greg Landrum
  • Re: [Rdkit-discuss] changes in chirality in rdkit? Bennion, Brian via Rdkit-discuss
• [Rdkit-discuss] Chiral flag when writing molfile Tim Dudgeon
  • Re: [Rdkit-discuss] Chiral flag when writing molfile Greg Landrum
  • Re: [Rdkit-discuss] Chiral flag when writing molfile Tim Dudgeon
• [Rdkit-discuss] ForwardSDMolSupplier function ITS RDC
  • Re: [Rdkit-discuss] ForwardSDMolSupplier function Greg Landrum
  • Re: [Rdkit-discuss] ForwardSDMolSupplier function ITS RDC
  • Re: [Rdkit-discuss] substructure matching Quoc-Tuan DO
  • [Rdkit-discuss] substructure matching Quoc-Tuan DO
  • Re: [Rdkit-discuss] [EXTERNAL] substructure matching Richard Hall
  • Re: [Rdkit-discuss] substructure matching Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] substructure matching Jan Halborg Jensen
• [Rdkit-discuss] Mongo-RDKit Integration! Christopher Zou
  • Re: [Rdkit-discuss] Mongo-RDKit Integration! Patrick Fuller
  • Re: [Rdkit-discuss] Mongo-RDKit Integration! Christopher Zou
  • Re: [Rdkit-discuss] Mongo-RDKit Integration! Patrick Fuller
  • Re: [Rdkit-discuss] Mongo-RDKit Integration! Christoph Steinbeck
  • Re: [Rdkit-discuss] Mongo-RDKit Integration! Christopher Zou
• [Rdkit-discuss] How to split fused rings? Fábio Oliveira
  • Re: [Rdkit-discuss] How to split fused rings? Greg Landrum
• [Rdkit-discuss] ConstrainedEmbed issue Pavel Polishchuk
  • Re: [Rdkit-discuss] ConstrainedEmbed issue Sunhwan Jo
  • Re: [Rdkit-discuss] ConstrainedEmbed issue Sereina Riniker
  • Re: [Rdkit-discuss] ConstrainedEmbed issue Sunhwan Jo
  • Re: [Rdkit-discuss] ConstrainedEmbed issue Pavel Polishchuk
  • [Rdkit-discuss] Is there someone who manages to compile rdkit Release_2020_03_4 from sources on a Mac? Francois Berenger
  • Re: [Rdkit-discuss] Is there someone who manages to compile rdkit Release_2020_03_4 from sources on a Mac? Giuseppe Marco Randazzo
• [Rdkit-discuss] IndexError when generating 2D Pharmacophore Fingerprint Fábio Oliveira
• [Rdkit-discuss] Figure copyright Paul Zierep via Rdkit-discuss
  • Re: [Rdkit-discuss] Figure copyright Greg Landrum
• [Rdkit-discuss] Aligning target molecule onto reference molecules Patel, Lara Anne via Rdkit-discuss
  • Re: [Rdkit-discuss] Aligning target molecule onto reference molecules Paolo Tosco
• [Rdkit-discuss] chemfp 1.6 and 3.4 releases Andrew Dalke
  • Re: [Rdkit-discuss] chemfp 1.6 and 3.4 releases Andrew Dalke
• [Rdkit-discuss] How to convert Isomeric SMILES to canonical SMILES Goutam Mukherjee
• [Rdkit-discuss] rdkit: get reasonable conformation of a small molecule with tri-phosphate from a smiles Ming Hao
• [Rdkit-discuss] Query about creating SMILES string of small chemical fragment Goutam Mukherjee
  • Re: [Rdkit-discuss] Query about creating SMILES string of small chemical fragment Chris Swain via Rdkit-discuss
• [Rdkit-discuss] How to add a caption/legend to a 2D SVG depiction of a molecule? Francois Berenger
  • Re: [Rdkit-discuss] How to add a caption/legend to a 2D SVG depiction of a molecule? Francois Berenger
• [Rdkit-discuss] Drawing R-groups and custom labels with subscripts Ivan Khokhlov
• [Rdkit-discuss] Using RGroupDecomposition with linking R Groups James Wallace
• [Rdkit-discuss] Issues with Java Compilation Matthew Lardy
• [Rdkit-discuss] Problem with AllChem.EmbedMolecule and/or MMFFOptimizeMolecule Wojtek Plonka
  • [Rdkit-discuss] Problem with AllChem.EmbedMolecule and/or MMFFOptimizeMolecule Wojtek Plonka
  • Re: [Rdkit-discuss] Problem with AllChem.EmbedMolecule and/or MMFFOptimizeMolecule Jan Halborg Jensen
  • Re: [Rdkit-discuss] Problem with AllChem.EmbedMolecule and/or MMFFOptimizeMolecule Wojtek Plonka
• [Rdkit-discuss] About chirality in mol file Eduardo Mayo
• [Rdkit-discuss] PandasTools Eduardo Mayo
• [Rdkit-discuss] Random structure generator based on chemical formula? theozh
  • Re: [Rdkit-discuss] Random structure generator based on chemical formula? Nils Weskamp
  • Re: [Rdkit-discuss] Random structure generator based on chemical formula? theozh
  • Re: [Rdkit-discuss] Random structure generator based on chemical formula? Jan Halborg Jensen
  • Re: [Rdkit-discuss] Random structure generator based on chemical formula? Jan Halborg Jensen
  • Re: [Rdkit-discuss] Random structure generator based on chemical formula? theozh
  • Re: [Rdkit-discuss] Random structure generator based on chemical formula? Joshua Meyers
  • Re: [Rdkit-discuss] Random structure generator based on chemical formula? Jean-Marc Nuzillard
• [Rdkit-discuss] trying to figure out what an rdkit warning means Bennion, Brian via Rdkit-discuss
  • Re: [Rdkit-discuss] trying to figure out what an rdkit warning means Greg Landrum
  • Re: [Rdkit-discuss] trying to figure out what an rdkit warning means Bennion, Brian via Rdkit-discuss
  • Re: [Rdkit-discuss] trying to figure out what an rdkit warning means Greg Landrum
  • Re: [Rdkit-discuss] trying to figure out what an rdkit warning means Bennion, Brian via Rdkit-discuss
• [Rdkit-discuss] How to calculate Tanimoto similarity score between reactions ??????
  • Re: [Rdkit-discuss] How to calculate Tanimoto similarity score between reactions Francois Berenger
  • Re: [Rdkit-discuss] How to calculate Tanimoto similarity score between reactions Greg Landrum
• [Rdkit-discuss] MolSanitizerError Eduardo Mayo
• [Rdkit-discuss] Removing disconnected hydrogens Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Removing disconnected hydrogens Alan Kerstjens Medina
• [Rdkit-discuss] SMART reaction for closing rings Shani Levi
  • Re: [Rdkit-discuss] SMART reaction for closing rings Greg Landrum
  • Re: [Rdkit-discuss] SMART reaction for closing rings Shani Levi
• [Rdkit-discuss] RMSD between molecules Eduardo Mayo
  • Re: [Rdkit-discuss] RMSD between molecules Max Pinheiro Jr
• [Rdkit-discuss] Install RDKit on Portable Apps Vasos Panagiotopoulos +1-718-939-8595 Bioengineer-Financier
• [Rdkit-discuss] CIx position at NIBR Cambridge, US Stiefl, Nikolaus
• [Rdkit-discuss] Removing solvent and ions from dataset Max Pinheiro Jr
  • Re: [Rdkit-discuss] Removing solvent and ions from dataset Francois Berenger
  • Re: [Rdkit-discuss] Removing solvent and ions from dataset Pierre-Marie Allard

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