Messages by Date
-
2019/05/02
Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix?
Guillaume GODIN
-
2019/05/02
Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix?
Greg Landrum
-
2019/05/02
[Rdkit-discuss] Unable to build RDKit C# wrapper due to boost libraries
Esther Barlow-Smith
-
2019/05/02
Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix?
Guillaume GODIN
-
2019/05/02
Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix?
Henrique Castro
-
2019/05/01
Re: [Rdkit-discuss] Get num of heavy atoms returns incorrect value
Greg Landrum
-
2019/05/01
Re: [Rdkit-discuss] Get num of heavy atoms returns incorrect value
Lukas Pravda
-
2019/05/01
Re: [Rdkit-discuss] Get num of heavy atoms returns incorrect value
Paolo Tosco
-
2019/05/01
[Rdkit-discuss] Get num of heavy atoms returns incorrect value
Lukas Pravda
-
2019/05/01
[Rdkit-discuss] Sayle tautomer hash in RDKit
Marco Stenta
-
2019/04/30
[Rdkit-discuss] Error: "Invariant Violation" when using EmbedMolecule()
Martin Pillich
-
2019/04/30
Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix?
Guillaume GODIN
-
2019/04/30
Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix?
Greg Landrum
-
2019/04/30
[Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix?
Henrique Castro
-
2019/04/29
Re: [Rdkit-discuss] Problem with DrawMorganBits of Indolizine
Jasmin
-
2019/04/29
Re: [Rdkit-discuss] Problem with DrawMorganBits of Indolizine
Greg Landrum
-
2019/04/29
[Rdkit-discuss] Problem with DrawMorganBits of Indolizine
Jasmin
-
2019/04/27
Re: [Rdkit-discuss] find chiral centers
Greg Landrum
-
2019/04/27
Re: [Rdkit-discuss] CIPRank error
Greg Landrum
-
2019/04/25
[Rdkit-discuss] Fwd: Pharmacophore matching conformations
Omar H94
-
2019/04/23
Re: [Rdkit-discuss] History of RDKit
Greg Landrum
-
2019/04/23
Re: [Rdkit-discuss] History of RDKit
Czodrowski, Paul
-
2019/04/23
Re: [Rdkit-discuss] History of RDKit
Greg Landrum
-
2019/04/23
Re: [Rdkit-discuss] History of RDKit
Greg Landrum
-
2019/04/23
Re: [Rdkit-discuss] History of RDKit
Markus Sitzmann
-
2019/04/23
[Rdkit-discuss] History of RDKit
Czodrowski, Paul
-
2019/04/19
Re: [Rdkit-discuss] Question about bond aromaticity change detection
Greg Landrum
-
2019/04/19
Re: [Rdkit-discuss] Question about bond aromaticity change detection
Haris Hasic
-
2019/04/19
Re: [Rdkit-discuss] Question about bond aromaticity change detection
Greg Landrum
-
2019/04/19
[Rdkit-discuss] Question about bond aromaticity change detection
Haris Hasic
-
2019/04/18
Re: [Rdkit-discuss] CIP_Rank
Greg Landrum
-
2019/04/16
[Rdkit-discuss] Updates to multiprocessing functionality in command line scripts
Manish Sud
-
2019/04/15
[Rdkit-discuss] CIP_Rank
Phuong Chau
-
2019/04/14
Re: [Rdkit-discuss] How to fragment a molecule as in Morgan fingerprints?
Greg Landrum
-
2019/04/14
Re: [Rdkit-discuss] molecular dynamics using RDkit only
Geoffrey Hutchison
-
2019/04/14
[Rdkit-discuss] find chiral centers
KENNETH PAUL RIVADENEIRA GUADAMUD
-
2019/04/13
Re: [Rdkit-discuss] molecular dynamics using RDkit only
Paolo Tosco
-
2019/04/13
[Rdkit-discuss] molecular dynamics using RDkit only
James T. Metz via Rdkit-discuss
-
2019/04/13
[Rdkit-discuss] How to fragment a molecule as in Morgan fingerprints?
Thomas Evangelidis
-
2019/04/12
[Rdkit-discuss] CIPRank error
Phuong Chau
-
2019/04/12
[Rdkit-discuss] 2019.03.1 Compile failure
Gianluca Sforna
-
2019/04/11
Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates
Jose Manuel Gally
-
2019/04/10
Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates
Lukas Pravda
-
2019/04/09
Re: [Rdkit-discuss] [Rdkit-announce] 2019.03.1 RDKit Release
Greg Landrum
-
2019/04/09
Re: [Rdkit-discuss] [Rdkit-announce] 2019.03.1 RDKit Release
Drew Gibson via Rdkit-discuss
-
2019/04/09
Re: [Rdkit-discuss] 2019.03.1 RDKit Release
Markus Sitzmann
-
2019/04/09
Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates
Peter S. Shenkin
-
2019/04/09
Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates
Jose Manuel Gally
-
2019/04/09
Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates
Thomas Evangelidis
-
2019/04/09
Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates
Greg Landrum
-
2019/04/09
Re: [Rdkit-discuss] Which method to prefer for computing 2D coordinates
Lukas Pravda
-
2019/04/09
[Rdkit-discuss] Which method to prefer for computing 2D coordinates
Jose Manuel Gally
-
2019/04/08
[Rdkit-discuss] 2019.03.1 RDKit Release
Greg Landrum
-
2019/04/06
Re: [Rdkit-discuss] Beta of the 2019.03 release available
Paolo Tosco
-
2019/04/05
Re: [Rdkit-discuss] Ipc descriptor values too large for float32
Taka Seri
-
2019/04/05
Re: [Rdkit-discuss] Beta of the 2019.03 release available
Markus Sitzmann
-
2019/04/05
[Rdkit-discuss] Ipc descriptor values too large for float32
Christoph Hillisch
-
2019/04/04
[Rdkit-discuss] PDBe-KB ligand centric pages survey
Lukas Pravda
-
2019/04/04
[Rdkit-discuss] FreeSASA proberadius
Illimar Hugo Rekand
-
2019/04/04
Re: [Rdkit-discuss] Dihedral Restraints
Greg Landrum
-
2019/04/04
Re: [Rdkit-discuss] reaction SMARTS and double bonds
Jean-Marc Nuzillard
-
2019/04/03
Re: [Rdkit-discuss] reaction SMARTS and double bonds
Greg Landrum
-
2019/04/03
Re: [Rdkit-discuss] reaction SMARTS and double bonds
Jean-Marc Nuzillard
-
2019/04/03
Re: [Rdkit-discuss] reaction SMARTS and double bonds
Greg Landrum
-
2019/04/03
[Rdkit-discuss] reaction SMARTS and double bonds
Jean-Marc Nuzillard
-
2019/04/03
[Rdkit-discuss] Beta of the 2019.03 release available
Greg Landrum
-
2019/04/03
Re: [Rdkit-discuss] Conformer generation with torsion restraints/frozen atoms
Jan Halborg Jensen
-
2019/04/02
[Rdkit-discuss] Conformer generation with torsion restraints/frozen atoms
Angelica Parente
-
2019/04/01
Re: [Rdkit-discuss] Mapped compound, symmetry, and stereochemistry
Greg Landrum
-
2019/04/01
[Rdkit-discuss] Dihedral Restraints
Phuong Chau
-
2019/04/01
[Rdkit-discuss] Mapped compound, symmetry, and stereochemistry
Phillip Yen via Rdkit-discuss
-
2019/04/01
Re: [Rdkit-discuss] Open-source business models and the RDKit (Greg Landrum)
Andrew Dalke
-
2019/04/01
Re: [Rdkit-discuss] Open-source business models and the RDKit
Andrew Dalke
-
2019/03/31
Re: [Rdkit-discuss] Drawing quality image with PandasTools.FrameToGridImage
Greg Landrum
-
2019/03/29
Re: [Rdkit-discuss] multiThreads OptimizeMoleculeConf with constraint?
Paolo Tosco
-
2019/03/28
Re: [Rdkit-discuss] Drawing quality image with PandasTools.FrameToGridImage
Taka Seri
-
2019/03/28
[Rdkit-discuss] multiThreads OptimizeMoleculeConf with constraint?
Rafal Roszak
-
2019/03/28
Re: [Rdkit-discuss] Generating all trans structure
Greg Landrum
-
2019/03/27
[Rdkit-discuss] Generating all trans structure
Phuong Chau
-
2019/03/27
Re: [Rdkit-discuss] Get list of dihedrals using atom names/numbers from PDB
Paolo Tosco
-
2019/03/27
[Rdkit-discuss] Get list of dihedrals using atom names/numbers from PDB
Angelica Parente
-
2019/03/27
Re: [Rdkit-discuss] ForwardSDMolSupplier, stdin, and python 3.7
Andy
-
2019/03/27
Re: [Rdkit-discuss] ForwardSDMolSupplier, stdin, and python 3.7
Paolo Tosco
-
2019/03/27
[Rdkit-discuss] ForwardSDMolSupplier, stdin, and python 3.7
Andy
-
2019/03/27
Re: [Rdkit-discuss] Smarts conversion help
Greg Landrum
-
2019/03/27
Re: [Rdkit-discuss] Open-source business models and the RDKit
Bennion, Brian via Rdkit-discuss
-
2019/03/27
Re: [Rdkit-discuss] Smarts conversion help
Jason Biggs
-
2019/03/27
Re: [Rdkit-discuss] Open-source business models and the RDKit (Greg Landrum)
Chris Swain via Rdkit-discuss
-
2019/03/27
Re: [Rdkit-discuss] Open-source business models and the RDKit
Andrew Dalke
-
2019/03/27
Re: [Rdkit-discuss] Open-source business models and the RDKit
Greg Landrum
-
2019/03/27
Re: [Rdkit-discuss] Open-source business models and the RDKit
Czodrowski, Paul
-
2019/03/27
Re: [Rdkit-discuss] Open-source business models and the RDKit
Greg Landrum
-
2019/03/27
Re: [Rdkit-discuss] Open-source business models and the RDKit
Francois Berenger
-
2019/03/27
Re: [Rdkit-discuss] Open-source business models and the RDKit
Francois Berenger
-
2019/03/26
Re: [Rdkit-discuss] Smarts conversion help
Patrick Walters
-
2019/03/26
[Rdkit-discuss] Smarts conversion help
Li, Xiaobo [xiaoboli]
-
2019/03/26
Re: [Rdkit-discuss] Open-source business models and the RDKit
Geoffrey Hutchison
-
2019/03/26
Re: [Rdkit-discuss] ComputeMolVolume
Greg Landrum
-
2019/03/26
Re: [Rdkit-discuss] Open-source business models and the RDKit
Greg Landrum
-
2019/03/26
Re: [Rdkit-discuss] Open-source business models and the RDKit
Greg Landrum
-
2019/03/26
[Rdkit-discuss] Open-source business models and the RDKit
Greg Landrum
-
2019/03/26
Re: [Rdkit-discuss] Spacing of dashes in downward wedge
Axel Pahl
-
2019/03/26
Re: [Rdkit-discuss] chemfp preprint
Greg Landrum
-
2019/03/26
Re: [Rdkit-discuss] Spacing of dashes in downward wedge
Paolo Tosco
-
2019/03/26
Re: [Rdkit-discuss] chemfp preprint
Andrew Dalke
-
2019/03/26
[Rdkit-discuss] Spacing of dashes in downward wedge
Axel Pahl
-
2019/03/25
Re: [Rdkit-discuss] Is there any way to protonate a molecule?
Greg Landrum
-
2019/03/25
Re: [Rdkit-discuss] chemfp preprint
Geoffrey Hutchison
-
2019/03/25
[Rdkit-discuss] ComputeMolVolume
Stamatia Zavitsanou
-
2019/03/25
Re: [Rdkit-discuss] Is there any way to protonate a molecule?
Jan Halborg Jensen
-
2019/03/25
Re: [Rdkit-discuss] Is there any way to protonate a molecule?
Patrick Walters
-
2019/03/25
Re: [Rdkit-discuss] Is there any way to get atom neighbors that are beyond one bond length away?
Greg Landrum
-
2019/03/25
[Rdkit-discuss] Is there any way to protonate a molecule?
HC.Ji
-
2019/03/25
[Rdkit-discuss] Is there any way to get atom neighbors that are beyond one bond length away?
Illimar Hugo Rekand
-
2019/03/24
Re: [Rdkit-discuss] chemfp preprint
Francois Berenger
-
2019/03/22
Re: [Rdkit-discuss] chemfp preprint
Markus Sitzmann
-
2019/03/22
[Rdkit-discuss] chemfp preprint
Andrew Dalke
-
2019/03/22
[Rdkit-discuss] Installation issue in make step
Sergio Martinez Cuesta
-
2019/03/22
[Rdkit-discuss] Drawing quality image with PandasTools.FrameToGridImage
Bakary N'tji Diallo
-
2019/03/22
Re: [Rdkit-discuss] add hydrogen after its removal
Pavel
-
2019/03/22
Re: [Rdkit-discuss] add hydrogen after its removal
Paolo Tosco
-
2019/03/22
[Rdkit-discuss] add hydrogen after its removal
Pavel
-
2019/03/20
[Rdkit-discuss] Conda install broken?
Tim Dudgeon
-
2019/03/19
Re: [Rdkit-discuss] Structure-Based Drug Design
Maciek Wójcikowski
-
2019/03/18
[Rdkit-discuss] Does RDKit Java have the functionality for calculating the 3D descriptors?
Xuan Cao
-
2019/03/18
[Rdkit-discuss] search inside a RXN file
Jerry Zhang
-
2019/03/18
Re: [Rdkit-discuss] anaconda and virtualenv
Jerry Zhang
-
2019/03/18
Re: [Rdkit-discuss] anaconda and virtualenv
Matthew Swain via Rdkit-discuss
-
2019/03/18
Re: [Rdkit-discuss] anaconda and virtualenv
Malgorzata Werner
-
2019/03/17
Re: [Rdkit-discuss] Structure-Based Drug Design
Malitha Kabir
-
2019/03/17
[Rdkit-discuss] anaconda and virtualenv
Tom Zhang
-
2019/03/17
Re: [Rdkit-discuss] Structure-Based Drug Design
Bakary N'tji Diallo
-
2019/03/17
Re: [Rdkit-discuss] Structure-Based Drug Design
Thomas Evangelidis
-
2019/03/17
Re: [Rdkit-discuss] Structure-Based Drug Design
Czodrowski, Paul
-
2019/03/16
[Rdkit-discuss] Structure-Based Drug Design
James T. Metz via Rdkit-discuss
-
2019/03/15
Re: [Rdkit-discuss] PDB file that can be read in Gromacs
Dmitri Maziuk via Rdkit-discuss
-
2019/03/15
Re: [Rdkit-discuss] [Announcement] 8th RDKit UGM in Hamburg, Germany
Axel Pahl
-
2019/03/15
[Rdkit-discuss] [Announcement] 8th RDKit UGM in Hamburg, Germany
Greg Landrum
-
2019/03/14
Re: [Rdkit-discuss] Rdkit and jupyter notebook
Greg Landrum
-
2019/03/14
[Rdkit-discuss] Rdkit and jupyter notebook
Tom Zhang
-
2019/03/14
[Rdkit-discuss] PDB file that can be read in Gromacs
Phuong Chau
-
2019/03/13
Re: [Rdkit-discuss] fast hydrogen count in molecule
Greg Landrum
-
2019/03/13
Re: [Rdkit-discuss] Partial join of molecular fragments
Greg Landrum
-
2019/03/13
Re: [Rdkit-discuss] Are there Ubuntu packages for rdkit for python-3.6 somewhere?
Greg Landrum
-
2019/03/13
[Rdkit-discuss] Are there Ubuntu packages for rdkit for python-3.6 somewhere?
Francois Berenger
-
2019/03/13
Re: [Rdkit-discuss] Partial join of molecular fragments
Marco Podda
-
2019/03/13
Re: [Rdkit-discuss] problem when doing Chem.MolFromSmiles()
Ivan Tubert-Brohman
-
2019/03/13
Re: [Rdkit-discuss] Is there an easy way of iterating over multiple RXN definitions in an RDFile
James Wallace
-
2019/03/13
Re: [Rdkit-discuss] Is there an easy way of iterating over multiple RXN definitions in an RDFile
Greg Landrum
-
2019/03/13
[Rdkit-discuss] Is there an easy way of iterating over multiple RXN definitions in an RDFile
James Wallace
-
2019/03/13
[Rdkit-discuss] problem when doing Chem.MolFromSmiles()
Chencheng Fan
-
2019/03/13
[Rdkit-discuss] fast hydrogen count in molecule
Rafal Roszak
-
2019/03/12
Re: [Rdkit-discuss] Bond tags in SVGs
Greg Landrum
-
2019/03/12
Re: [Rdkit-discuss] Bond tags in SVGs
Greg Landrum
-
2019/03/12
Re: [Rdkit-discuss] Bond tags in SVGs
Lukas Pravda
-
2019/03/11
Re: [Rdkit-discuss] Getting chemical reactions from BRICS or RECAP fragmentation
Greg Landrum
-
2019/03/11
Re: [Rdkit-discuss] AM1-BCC charges for small molecules
Francois Berenger
-
2019/03/11
Re: [Rdkit-discuss] AM1-BCC charges for small molecules
kz fm
-
2019/03/11
Re: [Rdkit-discuss] AM1-BCC charges for small molecules
Paolo Tosco
-
2019/03/11
[Rdkit-discuss] AM1-BCC charges for small molecules
James T. Metz via Rdkit-discuss
-
2019/03/11
Re: [Rdkit-discuss] Partial join of molecular fragments
Greg Landrum
-
2019/03/11
[Rdkit-discuss] Partial join of molecular fragments
Marco Podda
-
2019/03/11
[Rdkit-discuss] Getting chemical reactions from BRICS or RECAP fragmentation
Peyrat Gautier
-
2019/03/06
Re: [Rdkit-discuss] RDKIT Build Problems
Markus Sitzmann
-
2019/03/06
Re: [Rdkit-discuss] RDKIT Build Problems
Greg Landrum
-
2019/03/06
Re: [Rdkit-discuss] Bug with Calculation of aromatic rings?
Peter S. Shenkin
-
2019/03/06
Re: [Rdkit-discuss] Bug with Calculation of aromatic rings?
David Cosgrove
-
2019/03/06
[Rdkit-discuss] RDKIT Build Problems
Markus Sitzmann
-
2019/03/06
Re: [Rdkit-discuss] RDKit Release 2018.09.2 available
Markus Sitzmann
-
2019/03/06
Re: [Rdkit-discuss] Bug with Calculation of aromatic rings?
Colin Bournez
-
2019/03/06
Re: [Rdkit-discuss] Bug with Calculation of aromatic rings?
Michal Krompiec
-
2019/03/06
Re: [Rdkit-discuss] Bug with Calculation of aromatic rings?
Colin Bournez
-
2019/03/06
Re: [Rdkit-discuss] Bug with Calculation of aromatic rings?
Greg Landrum
-
2019/03/05
Re: [Rdkit-discuss] Errors Thrown while building the copy
Greg Landrum
-
2019/03/05
[Rdkit-discuss] Bug with Calculation of aromatic rings?
Colin Bournez
-
2019/03/05
[Rdkit-discuss] Errors Thrown while building the copy
Krishna Swaroop K
-
2019/03/05
Re: [Rdkit-discuss] Difficulty building the local copy of the repo
Greg Landrum
-
2019/03/05
[Rdkit-discuss] Difficulty building the local copy of the repo
Krishna Swaroop K
-
2019/03/04
Re: [Rdkit-discuss] test cases
Greg Landrum
-
2019/03/04
Re: [Rdkit-discuss] test cases
Tom Zhang
-
2019/03/01
[Rdkit-discuss] Availability of multiprocessing functionality in command line scripts
Manish Sud
-
2019/03/01
Re: [Rdkit-discuss] problem when transferring Smiles to 3D structure
Chencheng Fan
-
2019/02/28
Re: [Rdkit-discuss] problem when transferring Smiles to 3D structure
Greg Landrum
-
2019/02/28
[Rdkit-discuss] problem when transferring Smiles to 3D structure
Chencheng Fan
-
2019/02/28
Re: [Rdkit-discuss] How to merge reaction rules?
Greg Landrum
-
2019/02/28
Re: [Rdkit-discuss] test cases
Greg Landrum
-
2019/02/27
[Rdkit-discuss] How to merge reaction rules?
??????
-
2019/02/27
[Rdkit-discuss] test cases
tech tech
-
2019/02/27
Re: [Rdkit-discuss] rotate a conformer around an axis?
Michal Krompiec
-
2019/02/26
Re: [Rdkit-discuss] rotate a conformer around an axis?
Taka Seri
-
2019/02/26
Re: [Rdkit-discuss] Atom coordinates from PDB-file
Jose Manuel Gally
-
2019/02/26
[Rdkit-discuss] rotate a conformer around an axis?
Michal Krompiec
-
2019/02/25
Re: [Rdkit-discuss] Atom coordinates from PDB-file
Stéphane Téletchéa
-
2019/02/25
Re: [Rdkit-discuss] Evaluating ETKDG method with the Platinum Dataset
Geoffrey Hutchison
-
2019/02/25
Re: [Rdkit-discuss] Evaluating ETKDG method with the Platinum Dataset
Greg Landrum
-
2019/02/25
[Rdkit-discuss] Evaluating ETKDG method with the Platinum Dataset
Naruki Yoshikawa
-
2019/02/25
Re: [Rdkit-discuss] Chem.GetMolFrags and 3D coordinates
Michal Krompiec
-
2019/02/25
Re: [Rdkit-discuss] Chem.GetMolFrags and 3D coordinates
Greg Landrum
-
2019/02/25
Re: [Rdkit-discuss] Atom coordinates from PDB-file
Lukas Pravda
-
2019/02/25
[Rdkit-discuss] Chem.GetMolFrags and 3D coordinates
Michal Krompiec