Messages by Thread
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[Rdkit-discuss] How to set rdMolStandardize.CleanupParameters.maxTautomer for tautomer canonicalization
Fiorella Ruggiu
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[Rdkit-discuss] 2D coord for hydrogens
Mark Mackey
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[Rdkit-discuss] EmbedMolecule and chirality
Tim Dudgeon
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[Rdkit-discuss] Valence coding in atom block of SDF files written by RDKit
Jean-Marc Nuzillard
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[Rdkit-discuss] Need help with MMFFOptimize
ITS RDC
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[Rdkit-discuss] Keeping 3D coordinates from sdf file
Puck van Gerwen
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[Rdkit-discuss] Atom Order Canonicalization
Jeffrey Van santen
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[Rdkit-discuss] The difference between rdkit.Chem.Descriptors and rdkit.Chem.rdMolDescriptors
Hao Zheng via Rdkit-discuss
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[Rdkit-discuss] Registration for the 2020 virtual RDKit UGM
Greg Landrum
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[Rdkit-discuss] Matching SMILES to SMARTS
Burbidge Robert (Hyper Recruitment Solutions Limited)
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[Rdkit-discuss] get ionic bonds
Behnaz Hoseyni
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[Rdkit-discuss] Num .Of Benzene rings and Substitents
Raghuram Srinivas
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[Rdkit-discuss] RDkit: While converting sdf file to fingerprint, facing several error
Pitanti Chalowa
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[Rdkit-discuss] mol2 file with atom type that is suitable for amber
Nikhil Maroli
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[Rdkit-discuss] calculation of spherical harmonics coefficients for 3D molecules?
James T. Metz via Rdkit-discuss
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[Rdkit-discuss] Alignment of alkane chains
Patel, Lara Anne via Rdkit-discuss
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[Rdkit-discuss] RDKit installation problem
Sebastián J . Castro
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[Rdkit-discuss] PandasTools.WriteSDF Chirality Bits
Sean Stromberg
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[Rdkit-discuss] Build matching 3D structure
Rafael da Fonseca Lameiro
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[Rdkit-discuss] Manganese ion as a radical?
Lukas Pravda
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[Rdkit-discuss] draw molecule without rescaling or translating
Jason Biggs
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[Rdkit-discuss] Detail information of layered fingerprint and pre-defined substructure list
송선빈
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[Rdkit-discuss] Define identical atoms in SMARTS pattern
Jan Halborg Jensen
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[Rdkit-discuss] [request] Detail information of layered fingerprint and pre-defined substructure list
송선빈
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[Rdkit-discuss] Handling PDB files
Tim Dudgeon
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[Rdkit-discuss] Conformer generation
David Turnbull
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[Rdkit-discuss] Adjusting weight when merging feature maps
Tim Dudgeon
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[Rdkit-discuss] RDKit installation for C++
topgunhaides
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[Rdkit-discuss] RDKit/tautomers
Da'Adoosh Binyamin
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[Rdkit-discuss] Saving FeatMap
Tim Dudgeon
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[Rdkit-discuss] Unrecognized bond impeding use of Chem.GetShortestPath()
Itastu Da Mac
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[Rdkit-discuss] Trouble with Chem.MolFromSmiles
ITS RDC
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[Rdkit-discuss] Senior Software Engineer in Cheminformatics job opening at Zymergen
Luke Zulauf via Rdkit-discuss
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[Rdkit-discuss] changes in chirality in rdkit?
Bennion, Brian via Rdkit-discuss
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[Rdkit-discuss] Chiral flag when writing molfile
Tim Dudgeon
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[Rdkit-discuss] ForwardSDMolSupplier function
ITS RDC
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[Rdkit-discuss] Mongo-RDKit Integration!
Christopher Zou
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[Rdkit-discuss] How to split fused rings?
Fábio Oliveira
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[Rdkit-discuss] ConstrainedEmbed issue
Pavel Polishchuk
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[Rdkit-discuss] IndexError when generating 2D Pharmacophore Fingerprint
Fábio Oliveira
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[Rdkit-discuss] Figure copyright
Paul Zierep via Rdkit-discuss
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[Rdkit-discuss] Aligning target molecule onto reference molecules
Patel, Lara Anne via Rdkit-discuss
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[Rdkit-discuss] chemfp 1.6 and 3.4 releases
Andrew Dalke
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[Rdkit-discuss] How to convert Isomeric SMILES to canonical SMILES
Goutam Mukherjee
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[Rdkit-discuss] rdkit: get reasonable conformation of a small molecule with tri-phosphate from a smiles
Ming Hao
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[Rdkit-discuss] Query about creating SMILES string of small chemical fragment
Goutam Mukherjee
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[Rdkit-discuss] How to add a caption/legend to a 2D SVG depiction of a molecule?
Francois Berenger
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[Rdkit-discuss] Drawing R-groups and custom labels with subscripts
Ivan Khokhlov
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[Rdkit-discuss] Using RGroupDecomposition with linking R Groups
James Wallace
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[Rdkit-discuss] Issues with Java Compilation
Matthew Lardy
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[Rdkit-discuss] Problem with AllChem.EmbedMolecule and/or MMFFOptimizeMolecule
Wojtek Plonka
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[Rdkit-discuss] About chirality in mol file
Eduardo Mayo
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[Rdkit-discuss] PandasTools
Eduardo Mayo
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[Rdkit-discuss] Random structure generator based on chemical formula?
theozh
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[Rdkit-discuss] trying to figure out what an rdkit warning means
Bennion, Brian via Rdkit-discuss
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[Rdkit-discuss] How to calculate Tanimoto similarity score between reactions
??????
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[Rdkit-discuss] MolSanitizerError
Eduardo Mayo
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[Rdkit-discuss] Removing disconnected hydrogens
Navid Shervani-Tabar
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[Rdkit-discuss] SMART reaction for closing rings
Shani Levi
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[Rdkit-discuss] RMSD between molecules
Eduardo Mayo
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[Rdkit-discuss] Install RDKit on Portable Apps
Vasos Panagiotopoulos +1-718-939-8595 Bioengineer-Financier
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[Rdkit-discuss] CIx position at NIBR Cambridge, US
Stiefl, Nikolaus
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[Rdkit-discuss] Removing solvent and ions from dataset
Max Pinheiro Jr
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[Rdkit-discuss] Conformer issues
David Turnbull
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[Rdkit-discuss] Preserve Chiral flag during GetMolFrags?
Good Eats
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[Rdkit-discuss] PathToSubmol on atom indices?
Michal Krompiec
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[Rdkit-discuss] check if there is a path between atoms in fragmented molecule
Michal Krompiec
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[Rdkit-discuss] Scalability of Postgres cartridge
Ivan Tubert-Brohman
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[Rdkit-discuss] Install RDKit (Docker, rapids, rdkit=2020.03.2) ?/
Storer, Joey (J)
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[Rdkit-discuss] dummy atom index and coordinates
Gabriele Macari
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[Rdkit-discuss] Number of sp3 atoms
Chris Swain via Rdkit-discuss
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[Rdkit-discuss] Swapping bonds in a 3D mol
Tim Dudgeon
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[Rdkit-discuss] IsBondRotatable() ?
Tim Dudgeon