Messages by Date
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2023/11/28
[Rdkit-discuss] Request for Assistance: Understanding InChI to Mol Conversion Issue in RDKit
李大舟
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2023/11/19
Re: [Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur
Ling Chan
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2023/11/18
Re: [Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur
Christian Meyenburg
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2023/11/17
[Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur
Ling Chan
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2023/11/10
[Rdkit-discuss] [Open position] Cheminformatician at Sosei Heptares, Cambridge, UK
Noel O'Boyle
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2023/11/05
Re: [Rdkit-discuss] Aromatic atoms
Chris Swain via Rdkit-discuss
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2023/11/05
Re: [Rdkit-discuss] Aromatic atoms
Wim Dehaen
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2023/11/05
[Rdkit-discuss] Aromatic atoms
Chris Swain via Rdkit-discuss
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2023/10/27
Re: [Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate
He, Amy
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2023/10/27
Re: [Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate
Rocco Moretti
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2023/10/27
[Rdkit-discuss] Is there a Smiles library for common amino acids and ligands that can be used for AssignBondOrdersFromTemplate
He, Amy
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2023/10/26
[Rdkit-discuss] How to Set AtomPDBResidueInfo to None?
Wang Shuzhe
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2023/10/24
Re: [Rdkit-discuss] mol to smiles code
Greg Landrum
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2023/10/24
[Rdkit-discuss] mol to smiles code
Eduardo Mayo
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2023/10/20
[Rdkit-discuss] C++ MolToSmiles() not returning string
Jarod Younker
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2023/10/09
Re: [Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python
Jeremy Monat
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2023/10/07
Re: [Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python
Diogo Martins
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2023/10/07
Re: [Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python
Fiorella Ruggiu
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2023/10/07
[Rdkit-discuss] Iterate through atoms in molecule including hydrogens in Python
Jeremy Monat
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2023/09/29
Re: [Rdkit-discuss] mol properties in SDWriter
Ling Chan
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2023/09/29
Re: [Rdkit-discuss] mol properties in SDWriter
Dan Nealschneider
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2023/09/29
Re: [Rdkit-discuss] mol properties in SDWriter
Andrew Dalke
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2023/09/28
Re: [Rdkit-discuss] mol properties in SDWriter
Ling Chan
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2023/09/25
Re: [Rdkit-discuss] mol properties in SDWriter
Wim Dehaen
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2023/09/25
[Rdkit-discuss] mol properties in SDWriter
Ling Chan
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2023/09/21
[Rdkit-discuss] Origins of "bad" SMILES stereochemistry in bridged bicyclic systems?
Steven Brown
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2023/09/07
Re: [Rdkit-discuss] RegistrationHash in C++/Java
Gianmarco Ghiandoni
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2023/09/07
Re: [Rdkit-discuss] RegistrationHash in C++/Java
Greg Landrum
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2023/09/07
[Rdkit-discuss] RegistrationHash in C++/Java
Gianmarco Ghiandoni
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2023/09/01
[Rdkit-discuss] Custom fingerprinting using the RDKit Cartridge
Ken
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2023/09/01
Re: [Rdkit-discuss] Custom fingerprinting using the RDKit Cartridge
Ken
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2023/08/31
[Rdkit-discuss] Problem generating reduced graphs
Rafael L via Rdkit-discuss
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2023/08/31
Re: [Rdkit-discuss] Problem generating reduced graphs
Rafael L via Rdkit-discuss
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2023/08/25
Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS
Greg Landrum
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2023/08/25
Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS
Wim Dehaen
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2023/08/25
Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS
Wim Dehaen
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2023/08/25
Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS
S Joshua Swamidass
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2023/08/25
Re: [Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS
Andreas Luttens
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2023/08/24
Re: [Rdkit-discuss] Two functional groups in a single SMARTS pattern
Andreas Luttens
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2023/08/24
Re: [Rdkit-discuss] Two functional groups in a single SMARTS pattern
Wim Dehaen
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2023/08/24
[Rdkit-discuss] Two functional groups in a single SMARTS pattern
Andreas Luttens
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2023/08/21
Re: [Rdkit-discuss] rdDeprotect & DeprotectData
James Davidson
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2023/08/21
Re: [Rdkit-discuss] rdDeprotect & DeprotectData
Katrina Lexa
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2023/08/21
Re: [Rdkit-discuss] rdDeprotect & DeprotectData
James Davidson
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2023/08/20
[Rdkit-discuss] rdDeprotect & DeprotectData
Katrina Lexa
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2023/08/20
Re: [Rdkit-discuss] Varying ring size substructure match.
David Cosgrove
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2023/08/20
Re: [Rdkit-discuss] Varying ring size substructure match.
Wim Dehaen
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2023/08/20
[Rdkit-discuss] Varying ring size substructure match.
Eduardo Mayo
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2023/08/06
Re: [Rdkit-discuss] Multiple products with runReactants in C++
Wim Dehaen
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2023/08/06
[Rdkit-discuss] Multiple products with runReactants in C++
Andreas Luttens
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2023/07/27
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
Jean-Marc Nuzillard
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2023/07/27
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
Paolo Tosco
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2023/07/27
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
Jean-Marc Nuzillard
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2023/07/27
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
Paolo Tosco
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2023/07/26
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
Jean-Marc Nuzillard
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2023/07/26
Re: [Rdkit-discuss] Chirality wedge disappears in PNG depiction
David Cosgrove
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2023/07/26
[Rdkit-discuss] Chirality wedge disappears in PNG depiction
Jean-Marc Nuzillard
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2023/07/25
Re: [Rdkit-discuss] Error reading SDF dataset from BindingDB
Ling Chan
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2023/07/25
[Rdkit-discuss] Error reading SDF dataset from BindingDB
Rafael L via Rdkit-discuss
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2023/07/03
Re: [Rdkit-discuss] Memory leak: new operator in RxnSmartsToChemicalReaction
Jarod Younker
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2023/07/03
Re: [Rdkit-discuss] Memory leak: new operator in RxnSmartsToChemicalReaction
Jarod Younker
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2023/07/03
[Rdkit-discuss] Memory leak: new operator in RxnSmartsToChemicalReaction
Jarod Younker
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2023/06/30
Re: [Rdkit-discuss] Question of substructure "neighborhood"
Wim Dehaen
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2023/06/30
[Rdkit-discuss] Question of substructure "neighborhood"
Storer, Joey (J) via Rdkit-discuss
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2023/06/23
[Rdkit-discuss] RxnSmartsToChemicalReaction
Jarod Younker
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2023/06/22
Re: [Rdkit-discuss] reaction involving aromatic atoms
מיכל רוט
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2023/06/21
Re: [Rdkit-discuss] reaction involving aromatic atoms
Ivan Tubert-Brohman
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2023/06/21
[Rdkit-discuss] reaction involving aromatic atoms
מיכל רוט
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2023/06/20
[Rdkit-discuss] Pharmacophore matching
Hilleke Mattis
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2023/06/19
Re: [Rdkit-discuss] atom indexing
Ling Chan
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2023/06/19
Re: [Rdkit-discuss] atom indexing
Greg Landrum
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2023/06/18
[Rdkit-discuss] atom indexing
Ling Chan
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2023/06/15
Re: [Rdkit-discuss] question on complexity of cannonization
Andrew Dalke
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2023/06/15
Re: [Rdkit-discuss] question on complexity of cannonization
S Joshua Swamidass
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2023/06/15
Re: [Rdkit-discuss] question on complexity of cannonization
Francois Berenger
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2023/06/15
Re: [Rdkit-discuss] question on complexity of cannonization
Andrew Dalke
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2023/06/15
Re: [Rdkit-discuss] question on complexity of cannonization
Peter S. Shenkin
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2023/06/15
Re: [Rdkit-discuss] question on complexity of cannonization
S Joshua Swamidass
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2023/06/15
Re: [Rdkit-discuss] question on complexity of cannonization
S Joshua Swamidass
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2023/06/15
Re: [Rdkit-discuss] question on complexity of cannonization
Andrew Dalke
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2023/06/15
[Rdkit-discuss] question on complexity of cannonization
S Joshua Swamidass
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2023/06/14
Re: [Rdkit-discuss] Question on substructure search
Storer, Joey (J) via Rdkit-discuss
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2023/06/14
Re: [Rdkit-discuss] Question on substructure search
Patrick Walters
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2023/06/13
Re: [Rdkit-discuss] Question on substructure search
Patrick Walters
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2023/06/13
[Rdkit-discuss] Question on substructure search
Storer, Joey (J) via Rdkit-discuss
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2023/06/08
Re: [Rdkit-discuss] H atoms at ring junction
Jean-Marc Nuzillard
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2023/06/08
Re: [Rdkit-discuss] H atoms at ring junction
Paolo Tosco
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2023/06/08
Re: [Rdkit-discuss] H atoms at ring junction
Jean-Marc Nuzillard
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2023/06/07
Re: [Rdkit-discuss] H atoms at ring junction
Jeremy Monat
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2023/06/07
[Rdkit-discuss] ConstruQt - Library-scale Quantum Mechanics SaaS
Peter Jarowski
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2023/06/05
Re: [Rdkit-discuss] H atoms at ring junction
Jean-Marc Nuzillard
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2023/06/01
[Rdkit-discuss] H atoms at ring junction
Paolo Tosco
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2023/06/01
[Rdkit-discuss] H atoms at ring junction
Jean-Marc Nuzillard
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2023/05/30
Re: [Rdkit-discuss] REACTIVE SMARTS yields product with explicit valence greater than 5 for carbon
Wim Dehaen
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2023/05/30
[Rdkit-discuss] REACTIVE SMARTS yields product with explicit valence greater than 5 for carbon
Jarod Younker
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2023/05/24
[Rdkit-discuss] Stereochemistry
Santiago Fraga
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2023/05/18
Re: [Rdkit-discuss] Virtual hydrogens for metals (smiles and smarts)
Francois Berenger
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2023/05/18
Re: [Rdkit-discuss] Virtual hydrogens for metals (smiles and smarts)
Wim Dehaen
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2023/05/18
[Rdkit-discuss] Virtual hydrogens for metals (smiles and smarts)
Jarod Younker
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2023/05/18
Re: [Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule?
Geoffrey Hutchison
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2023/05/18
Re: [Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule?
Paolo Tosco
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2023/05/18
[Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule?
Francois Berenger
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2023/05/17
[Rdkit-discuss] ANN: chemfp 4.1
Andrew Dalke
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2023/05/17
Re: [Rdkit-discuss] Can a bond index be associated with order in explicit SMILES?
Andrew Dalke
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2023/05/16
[Rdkit-discuss] Can a bond index be associated with order in explicit SMILES?
Vincent Scalfani
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2023/05/15
Re: [Rdkit-discuss] C++ Molecular Weight
Ivan Tubert-Brohman
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2023/05/15
[Rdkit-discuss] C++ Molecular Weight
Jarod Younker
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2023/05/14
[Rdkit-discuss] Aromatic Rings
עמית הדר
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2023/05/12
Re: [Rdkit-discuss] UFF and MMFF94 strongly disagree on the internal energy of one conformer
Geoffrey Hutchison
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2023/05/11
[Rdkit-discuss] UFF and MMFF94 strongly disagree on the internal energy of one conformer
Francois Berenger
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2023/05/11
Re: [Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work?
pgchem pgchem
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2023/05/11
Re: [Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work?
Joos Kiener
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2023/05/11
Re: [Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work?
Ernst-Georg Schmid
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2023/05/10
[Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work?
pgchem pgchem
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2023/05/09
Re: [Rdkit-discuss] how to get indexes and atoms with H from smiles
Francois Berenger
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2023/05/09
Re: [Rdkit-discuss] how to get indexes and atoms with H from smiles
Andrew Dalke
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2023/05/09
Re: [Rdkit-discuss] how to get indexes and atoms with H from smiles
Wim Dehaen
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2023/05/09
Re: [Rdkit-discuss] Molfile from smiles
Santiago Fraga
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2023/05/08
[Rdkit-discuss] how to get indexes and atoms with H from smiles
Haijun Feng
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2023/05/04
Re: [Rdkit-discuss] Molfile from smiles
David Cosgrove
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2023/05/04
Re: [Rdkit-discuss] Molfile from smiles
Santiago Fraga
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2023/05/03
Re: [Rdkit-discuss] Problems reading XYZ file
Gustavo Seabra
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2023/05/02
Re: [Rdkit-discuss] Molfile from smiles
Wim Dehaen
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2023/05/02
Re: [Rdkit-discuss] Molfile from smiles
Santiago Fraga
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2023/05/01
Re: [Rdkit-discuss] Molfile from smiles
Ling Chan
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2023/05/01
Re: [Rdkit-discuss] Unwanted explicit Hs
Thomas
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2023/04/29
Re: [Rdkit-discuss] Unwanted explicit Hs
Wim Dehaen
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2023/04/29
[Rdkit-discuss] Unwanted explicit Hs
Thomas
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2023/04/28
Re: [Rdkit-discuss] SCSR
Greg Landrum
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2023/04/28
[Rdkit-discuss] SCSR
Susan Leung
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2023/04/26
[Rdkit-discuss] Listing all UFF torsion parameters present in a molecule (V_jk, n_jk, phi0_jk)
Francois Berenger
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2023/04/25
[Rdkit-discuss] changing cxsmiles enhanced stereochemistry groups
Lauren Reid
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2023/04/21
[Rdkit-discuss] Molfile from smiles
Santiago Fraga
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2023/04/12
[Rdkit-discuss] I encountered some issues while using RDKit
[QQ????] ???????? via Rdkit-discuss
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2023/04/11
Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
Santiago Fraga
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2023/04/11
Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
Paolo Tosco
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2023/04/11
Re: [Rdkit-discuss] Problems reading XYZ file
Jan Halborg Jensen
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2023/04/11
Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
Santiago Fraga
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2023/04/11
Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
Wim Dehaen
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2023/04/10
Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
Wim Dehaen
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2023/04/10
[Rdkit-discuss] Deuterium/Tritium labels in Molfile
Santiago Fraga
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2023/04/07
[Rdkit-discuss] Problems reading XYZ file
Gustavo Seabra
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2023/04/03
Re: [Rdkit-discuss] problem when reading in a .sdf file w/ hydrogens already present and removeHs=False
Wim Dehaen
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2023/04/03
[Rdkit-discuss] problem when reading in a .sdf file w/ hydrogens already present and removeHs=False
Francois Berenger
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2023/04/03
[Rdkit-discuss] Senior Data Scientist - Hit Discovery at AstraZeneca (Cambridge, UK)
Sergio Martinez Cuesta
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2023/03/26
[Rdkit-discuss] about making the molecules image
Yuzhi Xu
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2023/03/23
Re: [Rdkit-discuss] invalid core SMILES returned by RGroupDecompose
Giovanni Tricarico
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2023/03/22
[Rdkit-discuss] invalid core SMILES returned by RGroupDecompose
Giovanni Tricarico
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2023/03/21
[Rdkit-discuss] Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules
Gianmarco Ghiandoni
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2023/03/16
Re: [Rdkit-discuss] UFF rdkit implementation: QEq partial charges are missing?
Geoffrey Hutchison
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2023/03/16
Re: [Rdkit-discuss] [*External*] UFF rdkit implementation: QEq partial charges are missing?
Guillaume GODIN via Rdkit-discuss
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2023/03/16
[Rdkit-discuss] UFF rdkit implementation: QEq partial charges are missing?
Francois Berenger
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2023/03/15
[Rdkit-discuss] Substructure matching misbehaving with bridged atoms?
James Wallace
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2023/03/01
[Rdkit-discuss] 2023 RDKit UGM registration open
Greg Landrum
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2023/03/01
[Rdkit-discuss] hash function used in the generation of morgan fingerprint
Wendong Wang
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2023/02/22
Re: [Rdkit-discuss] MolToMolBlock problem
Ling Chan
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2023/02/22
Re: [Rdkit-discuss] MolToMolBlock problem
Wim Dehaen
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2023/02/22
Re: [Rdkit-discuss] MolToMolBlock problem
Ling Chan
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2023/02/22
Re: [Rdkit-discuss] Inconsistent GETAWAY descriptors
J Sousa
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2023/02/22
Re: [Rdkit-discuss] MolToMolBlock problem
Greg Landrum
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2023/02/22
Re: [Rdkit-discuss] Inconsistent GETAWAY descriptors
Greg Landrum
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2023/02/20
[Rdkit-discuss] MolToMolBlock problem
Ling Chan
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2023/02/17
[Rdkit-discuss] Inconsistent GETAWAY descriptors
J Sousa
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2023/02/13
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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2023/02/13
[Rdkit-discuss] "mol = Chem.MolFromMolFile(filename)" don't reach the except in a try-block
Rüdiger Lang
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2023/01/31
Re: [Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard?
Thomas
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2023/01/30
Re: [Rdkit-discuss] MMFF94 scoring of a protein-ligand complex
Paolo Tosco
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2023/01/30
Re: [Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard?
Dan Nealschneider
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2023/01/30
Re: [Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard?
Greg Landrum
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2023/01/30
[Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard?
Thomas
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2023/01/29
[Rdkit-discuss] MMFF94 scoring of a protein-ligand complex
Francois Berenger
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2023/01/27
[Rdkit-discuss] V2000/V3000 format inconsistency in RDKit
Gianmarco Ghiandoni
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2023/01/20
Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment
Gianmarco Ghiandoni
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2023/01/19
Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment
Giovanni Tricarico
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2023/01/19
Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment
Kangway Chuang (CHUANGK4) via Rdkit-discuss
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2023/01/19
Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment
Ling Chan
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2023/01/19
Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment
Hao
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2023/01/19
Re: [Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment
Gianmarco Ghiandoni
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2023/01/17
[Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment
Gianmarco Ghiandoni
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2023/01/16
Re: [Rdkit-discuss] Changes in morgan fingerprint code?
Francois Berenger
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2023/01/13
Re: [Rdkit-discuss] Changes in morgan fingerprint code?
Ling Chan
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2023/01/13
Re: [Rdkit-discuss] Changes in morgan fingerprint code?
Rocco Moretti
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2023/01/12
Re: [Rdkit-discuss] Changes in morgan fingerprint code?
Greg Landrum
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2023/01/12
[Rdkit-discuss] Changes in morgan fingerprint code?
Eric Jonas
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2023/01/12
Re: [Rdkit-discuss] Question about tautomer hash
Susan Leung
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2023/01/12
Re: [Rdkit-discuss] Question about tautomer hash
Susan Leung
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2023/01/11
Re: [Rdkit-discuss] Question about tautomer hash
Greg Landrum
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2023/01/11
[Rdkit-discuss] Question about tautomer hash
Susan Leung
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2023/01/07
[Rdkit-discuss] drawing aromatic rings
Игорь Владимирович Филиппов
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2022/12/31
Re: [Rdkit-discuss] Fingerprint visualization drawings
Greg Landrum
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2022/12/29
[Rdkit-discuss] Fingerprint visualization drawings
Ling Chan
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2022/12/29
Re: [Rdkit-discuss] Error: free(): double free detected in tcache 2 (going from pickles to mol)
Jason Biggs
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2022/12/29
[Rdkit-discuss] Error: free(): double free detected in tcache 2 (going from pickles to mol)
Jarod Younker
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2022/12/29
Re: [Rdkit-discuss] new RDKit FAQ
S Joshua Swamidass
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2022/12/21
[Rdkit-discuss] SDMolSupplier chirality
Ling Chan
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2022/12/20
Re: [Rdkit-discuss] Adding hydrogen to conformations works srangely.
Khoroshyy Petro
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2022/12/20
Re: [Rdkit-discuss] Adding hydrogen to conformations works srangely.
Greg Landrum
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2022/12/20
Re: [Rdkit-discuss] new RDKit FAQ
Geoffrey Hutchison
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2022/12/20
Re: [Rdkit-discuss] new RDKit FAQ
Téletchéa Stéphane
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2022/12/20
Re: [Rdkit-discuss] Adding hydrogen to conformations works srangely.
Wim Dehaen