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[Rdkit-discuss] talus - tools to make SMARTS-based fingerprint generators
Andrew Dalke
[Rdkit-discuss] Standardizer.standardize() == rdMolStandardize.???
mlists
[Rdkit-discuss] Survey on data formats [responses welcome]
ddooss
[Rdkit-discuss] Impose conformation of molecule substructure?
Kurt Thorn
Re: [Rdkit-discuss] Impose conformation of molecule substructure?
Stephen Roughley via Rdkit-discuss
Re: [Rdkit-discuss] Impose conformation of molecule substructure?
Kurt Thorn
Re: [Rdkit-discuss] Impose conformation of molecule substructure?
Manish Sud
[Rdkit-discuss] Question about source code to do energy minimization with UFF or MMFF94 force field
Srdjan Pusara
Re: [Rdkit-discuss] Question about source code to do energy minimization with UFF or MMFF94 force field
Andrew Dalke
[Rdkit-discuss] Python RDkit job in the UK
Joe Bradley via Rdkit-discuss
[Rdkit-discuss] Atom aromatic, but not in a ring
Ingvar Lagerstedt
Re: [Rdkit-discuss] Atom aromatic, but not in a ring
Noel O'Boyle
Re: [Rdkit-discuss] Atom aromatic, but not in a ring
Andrew Dalke
[Rdkit-discuss] Python job at Scripps Research
Diogo Martins
[Rdkit-discuss] ANN: chemfp 4.2
Andrew Dalke
[Rdkit-discuss] Header files dropped from 2024.03.5 conda package of rdkit
Ingvar Lagerstedt
Re: [Rdkit-discuss] Header files dropped from 2024.03.5 conda package of rdkit
Ingvar Lagerstedt
[Rdkit-discuss] Chirality labels for fingerprints
J Sousa
Re: [Rdkit-discuss] Chirality labels for fingerprints
Greg Landrum
[Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct()
pgchem pgchem
Re: [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct()
Wim Dehaen
Re: [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct()
Noel O'Boyle
Re: [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct()
Ernst-Georg Schmid
[Rdkit-discuss] Chemical Biology Team Leader - EMBL-EBI (Cambrdige, UK)
Eloy Félix
[Rdkit-discuss] Compiling RDkit 2023 gives MD5 issues
James Wallace
Re: [Rdkit-discuss] Compiling RDkit 2023 gives MD5 issues
Greg Landrum
Re: [Rdkit-discuss] Compiling RDkit 2023 gives MD5 issues
James Wallace
[Rdkit-discuss] sampling of ring conformation for docking
Pavel Polishchuk
Re: [Rdkit-discuss] sampling of ring conformation for docking
He, Amy via Rdkit-discuss
[Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study
Ariadna Llop Peiró
Re: [Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study
Greg Landrum
Re: [Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study
Andrew Dalke
Re: [Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study
Ariadna Llop Peiró
[Rdkit-discuss] specifying cis/trans in reactions
מיכל רוט
[Rdkit-discuss] Strange behaviour for GetSubstructMatches with dative bonds
Jan Halborg Jensen
Re: [Rdkit-discuss] Strange behaviour for GetSubstructMatches with dative bonds
Greg Landrum
[Rdkit-discuss] Bug in ResonanceMolSupplier?
Jan Halborg Jensen
Re: [Rdkit-discuss] Bug in ResonanceMolSupplier?
Paolo Tosco
[Rdkit-discuss] MCS question
王昊
[Rdkit-discuss] Registration for the 2024 RDKit UGM is now open
Greg Landrum
[Rdkit-discuss] Legend for reaction components
Ádám Baróthi
[Rdkit-discuss] Pandas to Excel
Chris Swain via Rdkit-discuss
Re: [Rdkit-discuss] Pandas to Excel
Taka Seri
Re: [Rdkit-discuss] Pandas to Excel
Chris Swain via Rdkit-discuss
[Rdkit-discuss] [MSc] [PhD] [Post-Doc] Computational Chemistry Research Group.
Eduardo Mayo
[Rdkit-discuss] Reaction SMILES to MRV or RXN format
Santiago Fraga via Rdkit-discuss
[Rdkit-discuss] One tautomer not included in list of enumerated tautomers
Lewis Martin
Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers
Wim Dehaen
Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers
Lewis Martin
Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers
Diogo Martins
Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers
Lewis Martin
[Rdkit-discuss] Redirect error messages to a file in Python?
David Cosgrove
Re: [Rdkit-discuss] Redirect error messages to a file in Python?
Joel Duerksen
Re: [Rdkit-discuss] Redirect error messages to a file in Python?
David Cosgrove
[Rdkit-discuss] V2000 to V3000 enhanced stereo question
Tomkinson, Nicholas
Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question
Greg Landrum
Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question
Tomkinson, Nicholas
Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question
Greg Landrum
Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question
Tomkinson, Nicholas
Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question
Giovanni Tricarico
Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question
Tomkinson, Nicholas
[Rdkit-discuss] Ligand conversion problem from 2D to 3D
Emre Apaydın
Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D
He, Amy
Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D
Emre Apaydın
Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D
Greg Landrum
Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D
He, Amy
Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D
Greg Landrum
[Rdkit-discuss] mmpdb 3.1
Andrew Dalke
[Rdkit-discuss] Replace matched patterns with wildcards
Marawan Hussien via Rdkit-discuss
[Rdkit-discuss] toxprint -- CSRML
Marawan Hussien via Rdkit-discuss
Re: [Rdkit-discuss] toxprint -- CSRML
Greg Landrum
[Rdkit-discuss] SDMolSupplier warning 2023.9.2
Mandar Kulkarni
Re: [Rdkit-discuss] SDMolSupplier warning 2023.9.2
Andrew Dalke
Re: [Rdkit-discuss] SDMolSupplier warning 2023.9.2
Mandar Kulkarni
Re: [Rdkit-discuss] SDMolSupplier warning 2023.9.2
Jan Holst Jensen
[Rdkit-discuss] Save the Date! 2024 RDKit UGM
Greg Landrum
[Rdkit-discuss] Request for Assistance: Understanding InChI to Mol Conversion Issue in RDKit
李大舟
Re: [Rdkit-discuss] Request for Assistance: Understanding InChI to Mol Conversion Issue in RDKit
S Joshua Swamidass
Re: [Rdkit-discuss] Request for Assistance: Understanding InChI to Mol Conversion Issue in RDKit
Jan Holst Jensen
[Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur
Ling Chan
Re: [Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur
Christian Meyenburg
Re: [Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur
Ling Chan
[Rdkit-discuss] [Open position] Cheminformatician at Sosei Heptares, Cambridge, UK
Noel O'Boyle
[Rdkit-discuss] Aromatic atoms
Chris Swain via Rdkit-discuss
Re: [Rdkit-discuss] Aromatic atoms
Wim Dehaen
Re: [Rdkit-discuss] Aromatic atoms
Chris Swain via Rdkit-discuss
[Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate
He, Amy
Re: [Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate
Rocco Moretti
Re: [Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate
He, Amy
[Rdkit-discuss] How to Set AtomPDBResidueInfo to None?
Wang Shuzhe
[Rdkit-discuss] mol to smiles code
Eduardo Mayo
Re: [Rdkit-discuss] mol to smiles code
Greg Landrum
[Rdkit-discuss] C++ MolToSmiles() not returning string
Jarod Younker
[Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python
Jeremy Monat
Re: [Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python
Fiorella Ruggiu
Re: [Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python
Diogo Martins
Re: [Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python
Jeremy Monat
[Rdkit-discuss] mol properties in SDWriter
Ling Chan
Re: [Rdkit-discuss] mol properties in SDWriter
Wim Dehaen
Re: [Rdkit-discuss] mol properties in SDWriter
Ling Chan
Re: [Rdkit-discuss] mol properties in SDWriter
Andrew Dalke
Re: [Rdkit-discuss] mol properties in SDWriter
Dan Nealschneider
Re: [Rdkit-discuss] mol properties in SDWriter
Ling Chan
[Rdkit-discuss] Origins of "bad" SMILES stereochemistry in bridged bicyclic systems?
Steven Brown
[Rdkit-discuss] RegistrationHash in C++/Java
Gianmarco Ghiandoni
Re: [Rdkit-discuss] RegistrationHash in C++/Java
Greg Landrum
Re: [Rdkit-discuss] RegistrationHash in C++/Java
Gianmarco Ghiandoni
[Rdkit-discuss] Custom fingerprinting using the RDKit Cartridge
Ken
Re: [Rdkit-discuss] Custom fingerprinting using the RDKit Cartridge
Ken
[Rdkit-discuss] Problem generating reduced graphs
Rafael L via Rdkit-discuss
Re: [Rdkit-discuss] Problem generating reduced graphs
Rafael L via Rdkit-discuss
[Rdkit-discuss] Two functional groups in a single SMARTS pattern
Andreas Luttens
Re: [Rdkit-discuss] Two functional groups in a single SMARTS pattern
Wim Dehaen
Re: [Rdkit-discuss] Two functional groups in a single SMARTS pattern
Andreas Luttens
[Rdkit-discuss] rdDeprotect & DeprotectData
Katrina Lexa
Re: [Rdkit-discuss] rdDeprotect & DeprotectData
James Davidson
Re: [Rdkit-discuss] rdDeprotect & DeprotectData
Katrina Lexa
Re: [Rdkit-discuss] rdDeprotect & DeprotectData
James Davidson
[Rdkit-discuss] Varying ring size substructure match.
Eduardo Mayo
Re: [Rdkit-discuss] Varying ring size substructure match.
Wim Dehaen
Re: [Rdkit-discuss] Varying ring size substructure match.
David Cosgrove
[Rdkit-discuss] Multiple products with runReactants in C++
Andreas Luttens
Re: [Rdkit-discuss] Multiple products with runReactants in C++
Wim Dehaen
[Rdkit-discuss] Chirality wedge disappears in PNG depiction
Jean-Marc Nuzillard
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
David Cosgrove
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
Jean-Marc Nuzillard
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
Paolo Tosco
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
Jean-Marc Nuzillard
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
Paolo Tosco
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
Jean-Marc Nuzillard
[Rdkit-discuss] Error reading SDF dataset from BindingDB
Rafael L via Rdkit-discuss
Re: [Rdkit-discuss] Error reading SDF dataset from BindingDB
Ling Chan
[Rdkit-discuss] Memory leak: new operator in RxnSmartsToChemicalReaction
Jarod Younker
Re: [Rdkit-discuss] Memory leak: new operator in RxnSmartsToChemicalReaction
Jarod Younker
Re: [Rdkit-discuss] Memory leak: new operator in RxnSmartsToChemicalReaction
Jarod Younker
[Rdkit-discuss] Question of substructure "neighborhood"
Storer, Joey (J) via Rdkit-discuss
Re: [Rdkit-discuss] Question of substructure "neighborhood"
Wim Dehaen
[Rdkit-discuss] RxnSmartsToChemicalReaction
Jarod Younker
[Rdkit-discuss] reaction involving aromatic atoms
מיכל רוט
Re: [Rdkit-discuss] reaction involving aromatic atoms
Ivan Tubert-Brohman
Re: [Rdkit-discuss] reaction involving aromatic atoms
מיכל רוט
[Rdkit-discuss] Pharmacophore matching
Hilleke Mattis
[Rdkit-discuss] atom indexing
Ling Chan
Re: [Rdkit-discuss] atom indexing
Greg Landrum
Re: [Rdkit-discuss] atom indexing
Ling Chan
[Rdkit-discuss] question on complexity of cannonization
S Joshua Swamidass
Re: [Rdkit-discuss] question on complexity of cannonization
Andrew Dalke
Re: [Rdkit-discuss] question on complexity of cannonization
S Joshua Swamidass
Re: [Rdkit-discuss] question on complexity of cannonization
S Joshua Swamidass
Re: [Rdkit-discuss] question on complexity of cannonization
Peter S. Shenkin
Re: [Rdkit-discuss] question on complexity of cannonization
Andrew Dalke
Re: [Rdkit-discuss] question on complexity of cannonization
Francois Berenger
Re: [Rdkit-discuss] question on complexity of cannonization
S Joshua Swamidass
Re: [Rdkit-discuss] question on complexity of cannonization
Andrew Dalke
[Rdkit-discuss] Question on substructure search
Storer, Joey (J) via Rdkit-discuss
Re: [Rdkit-discuss] Question on substructure search
Patrick Walters
Re: [Rdkit-discuss] Question on substructure search
Storer, Joey (J) via Rdkit-discuss
Re: [Rdkit-discuss] Question on substructure search
Patrick Walters
[Rdkit-discuss] ConstruQt - Library-scale Quantum Mechanics SaaS
Peter Jarowski
[Rdkit-discuss] H atoms at ring junction
Jean-Marc Nuzillard
[Rdkit-discuss] H atoms at ring junction
Paolo Tosco
Re: [Rdkit-discuss] H atoms at ring junction
Jean-Marc Nuzillard
Re: [Rdkit-discuss] H atoms at ring junction
Jeremy Monat
Re: [Rdkit-discuss] H atoms at ring junction
Jean-Marc Nuzillard
Re: [Rdkit-discuss] H atoms at ring junction
Paolo Tosco
Re: [Rdkit-discuss] H atoms at ring junction
Jean-Marc Nuzillard
[Rdkit-discuss] REACTIVE SMARTS yields product with explicit valence greater than 5 for carbon
Jarod Younker
Re: [Rdkit-discuss] REACTIVE SMARTS yields product with explicit valence greater than 5 for carbon
Wim Dehaen
[Rdkit-discuss] Stereochemistry
Santiago Fraga
[Rdkit-discuss] Virtual hydrogens for metals (smiles and smarts)
Jarod Younker
Re: [Rdkit-discuss] Virtual hydrogens for metals (smiles and smarts)
Wim Dehaen
Re: [Rdkit-discuss] Virtual hydrogens for metals (smiles and smarts)
Francois Berenger
[Rdkit-discuss] ANN: chemfp 4.1
Andrew Dalke
[Rdkit-discuss] Can a bond index be associated with order in explicit SMILES?
Vincent Scalfani
Re: [Rdkit-discuss] Can a bond index be associated with order in explicit SMILES?
Andrew Dalke
[Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule?
Francois Berenger
Re: [Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule?
Paolo Tosco
Re: [Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule?
Geoffrey Hutchison
[Rdkit-discuss] C++ Molecular Weight
Jarod Younker
Re: [Rdkit-discuss] C++ Molecular Weight
Ivan Tubert-Brohman
[Rdkit-discuss] Aromatic Rings
עמית הדר
[Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work?
pgchem pgchem
Re: [Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work?
Ernst-Georg Schmid
Re: [Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work?
Joos Kiener
Re: [Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work?
pgchem pgchem
[Rdkit-discuss] UFF and MMFF94 strongly disagree on the internal energy of one conformer
Francois Berenger
Re: [Rdkit-discuss] UFF and MMFF94 strongly disagree on the internal energy of one conformer
Geoffrey Hutchison
[Rdkit-discuss] how to get indexes and atoms with H from smiles
Haijun Feng
Re: [Rdkit-discuss] how to get indexes and atoms with H from smiles
Wim Dehaen
Re: [Rdkit-discuss] how to get indexes and atoms with H from smiles
Andrew Dalke
Re: [Rdkit-discuss] how to get indexes and atoms with H from smiles
Francois Berenger
[Rdkit-discuss] Unwanted explicit Hs
Thomas
Re: [Rdkit-discuss] Unwanted explicit Hs
Wim Dehaen
Re: [Rdkit-discuss] Unwanted explicit Hs
Thomas
[Rdkit-discuss] SCSR
Susan Leung
Re: [Rdkit-discuss] SCSR
Greg Landrum
[Rdkit-discuss] changing cxsmiles enhanced stereochemistry groups
Lauren Reid
[Rdkit-discuss] Listing all UFF torsion parameters present in a molecule (V_jk, n_jk, phi0_jk)
Francois Berenger
[Rdkit-discuss] Molfile from smiles
Santiago Fraga
Re: [Rdkit-discuss] Molfile from smiles
Ling Chan
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