rdkit-discuss
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[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
Re: [Rdkit-discuss] Molfile from smiles
Santiago Fraga
Re: [Rdkit-discuss] Molfile from smiles
Wim Dehaen
Re: [Rdkit-discuss] Molfile from smiles
Santiago Fraga
Re: [Rdkit-discuss] Molfile from smiles
David Cosgrove
Re: [Rdkit-discuss] Molfile from smiles
Santiago Fraga
[Rdkit-discuss] I encountered some issues while using RDKit
[QQ????] ???????? via Rdkit-discuss
[Rdkit-discuss] Deuterium/Tritium labels in Molfile
Santiago Fraga
Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
Wim Dehaen
Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
Santiago Fraga
Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
Wim Dehaen
Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
Santiago Fraga
Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
Paolo Tosco
[Rdkit-discuss] Problems reading XYZ file
Gustavo Seabra
Re: [Rdkit-discuss] Problems reading XYZ file
Jan Halborg Jensen
Re: [Rdkit-discuss] Problems reading XYZ file
Gustavo Seabra
[Rdkit-discuss] Senior Data Scientist - Hit Discovery at AstraZeneca (Cambridge, UK)
Sergio Martinez Cuesta
[Rdkit-discuss] problem when reading in a .sdf file w/ hydrogens already present and removeHs=False
Francois Berenger
Re: [Rdkit-discuss] problem when reading in a .sdf file w/ hydrogens already present and removeHs=False
Wim Dehaen
[Rdkit-discuss] about making the molecules image
Yuzhi Xu
[Rdkit-discuss] invalid core SMILES returned by RGroupDecompose
Giovanni Tricarico
Re: [Rdkit-discuss] invalid core SMILES returned by RGroupDecompose
Giovanni Tricarico
[Rdkit-discuss] Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules
Gianmarco Ghiandoni
[Rdkit-discuss] Substructure matching misbehaving with bridged atoms?
James Wallace
[Rdkit-discuss] UFF rdkit implementation: QEq partial charges are missing?
Francois Berenger
Re: [Rdkit-discuss] [*External*] UFF rdkit implementation: QEq partial charges are missing?
Guillaume GODIN via Rdkit-discuss
Re: [Rdkit-discuss] UFF rdkit implementation: QEq partial charges are missing?
Geoffrey Hutchison
[Rdkit-discuss] 2023 RDKit UGM registration open
Greg Landrum
[Rdkit-discuss] hash function used in the generation of morgan fingerprint
Wendong Wang
[Rdkit-discuss] MolToMolBlock problem
Ling Chan
Re: [Rdkit-discuss] MolToMolBlock problem
Greg Landrum
Re: [Rdkit-discuss] MolToMolBlock problem
Ling Chan
Re: [Rdkit-discuss] MolToMolBlock problem
Ling Chan
Re: [Rdkit-discuss] MolToMolBlock problem
Wim Dehaen
[Rdkit-discuss] Inconsistent GETAWAY descriptors
J Sousa
Re: [Rdkit-discuss] Inconsistent GETAWAY descriptors
Greg Landrum
Re: [Rdkit-discuss] Inconsistent GETAWAY descriptors
J Sousa
[Rdkit-discuss] "mol = Chem.MolFromMolFile(filename)" don't reach the except in a try-block
Rüdiger Lang
Re: [Rdkit-discuss] [Sender Not Verified] "mol = Chem.MolFromMolFile(filename)" don't reach the except in a try-block
Kangway Chuang (CHUANGK4) via Rdkit-discuss
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