rdkit-discuss

Messages by Date

2020/12/02 Re: [Rdkit-discuss] Applying Lipinsky filter on ligand data set Gustavo Seabra
2020/12/02 Re: [Rdkit-discuss] Applying Lipinsky filter on ligand data set Jeff Saxon
2020/12/02 Re: [Rdkit-discuss] activate my-rdkit-env from python script Jeff Saxon
2020/12/02 Re: [Rdkit-discuss] activate my-rdkit-env from python script Norwid Behrnd via Rdkit-discuss
2020/12/02 Re: [Rdkit-discuss] activate my-rdkit-env from python script Gustavo Seabra
2020/12/02 Re: [Rdkit-discuss] Applying Lipinsky filter on ligand data set Gustavo Seabra
2020/12/02 [Rdkit-discuss] activate my-rdkit-env from python script Jeff Saxon
2020/12/02 Re: [Rdkit-discuss] Applying Lipinsky filter on ligand data set Jeff Saxon
2020/12/01 Re: [Rdkit-discuss] Applying Lipinsky filter on ligand data set Gustavo Seabra
2020/12/01 Re: [Rdkit-discuss] Incorrect gold particle placement Michal Krompiec
2020/12/01 Re: [Rdkit-discuss] Incorrect gold particle placement Jan Halborg Jensen
2020/12/01 Re: [Rdkit-discuss] Incorrect gold particle placement Michal Krompiec
2020/12/01 [Rdkit-discuss] Incorrect gold particle placement Anthony Nash
2020/12/01 [Rdkit-discuss] Applying Lipinsky filter on ligand data set Jeff Saxon
2020/12/01 Re: [Rdkit-discuss] DrawMorganBits error Mandar Kulkarni
2020/12/01 [Rdkit-discuss] DrawMorganBits error Mandar Kulkarni
2020/11/30 Re: [Rdkit-discuss] Drawing atom in an undefined position Ivan Hohlov
2020/11/30 Re: [Rdkit-discuss] Drawing atom in an undefined position Paolo Tosco
2020/11/28 Re: [Rdkit-discuss] canonicalization of two aromatic molecules returning two different forms (kekule and aromatic) Alexis Parenty
2020/11/28 [Rdkit-discuss] Drawing atom in an undefined position Ivan Hohlov
2020/11/27 Re: [Rdkit-discuss] canonicalization of two aromatic molecules returning two different forms (kekule and aromatic) Peter S. Shenkin
2020/11/27 Re: [Rdkit-discuss] canonicalization of two aromatic molecules returning two different forms (kekule and aromatic) Mark Mackey
2020/11/27 Re: [Rdkit-discuss] canonicalization of two aromatic molecules returning two different forms (kekule and aromatic) Paolo Tosco
2020/11/27 Re: [Rdkit-discuss] canonicalization of two aromatic molecules returning two different forms (kekule and aromatic) Paolo Tosco
2020/11/27 Re: [Rdkit-discuss] canonicalization of two aromatic molecules returning two different forms (kekule and aromatic) Alexis Parenty
2020/11/27 Re: [Rdkit-discuss] canonicalization of two aromatic molecules returning two different forms (kekule and aromatic) Paolo Tosco
2020/11/27 [Rdkit-discuss] canonicalization of two aromatic molecules returning two different forms (kekule and aromatic) Alexis Parenty
2020/11/26 Re: [Rdkit-discuss] conda spell to install rdkit? dmaziuk via Rdkit-discuss
2020/11/25 Re: [Rdkit-discuss] conda spell to install rdkit? Greg Landrum
2020/11/25 Re: [Rdkit-discuss] conda spell to install rdkit? Ling Chan
2020/11/25 Re: [Rdkit-discuss] conda spell to install rdkit? dmaziuk via Rdkit-discuss
2020/11/25 Re: [Rdkit-discuss] conda spell to install rdkit? Greg Landrum
2020/11/24 Re: [Rdkit-discuss] conda spell to install rdkit? Axel Pahl
2020/11/24 [Rdkit-discuss] conda spell to install rdkit? dmaziuk via Rdkit-discuss
2020/11/23 Re: [Rdkit-discuss] Partial substructure match? Gustavo Seabra
2020/11/23 Re: [Rdkit-discuss] Partial substructure match? Andrew Dalke
2020/11/23 [Rdkit-discuss] Calculate RMSD between two molecules galati
2020/11/22 [Rdkit-discuss] Passing rdkit mol object with molecular properties when using futures.ThreadPoolExecutor Gao Zhenting
2020/11/20 Re: [Rdkit-discuss] Partial substructure match? Adelene LAI
2020/11/20 Re: [Rdkit-discuss] Partial substructure match? Rajarshi Guha
2020/11/20 Re: [Rdkit-discuss] Partial substructure match? Gustavo Seabra
2020/11/20 Re: [Rdkit-discuss] Partial substructure match? Adelene LAI
2020/11/19 Re: [Rdkit-discuss] Hello questions about the Synthetic Accessibility score Steven Pak
2020/11/19 Re: [Rdkit-discuss] Partial substructure match? Dan Nealschneider
2020/11/19 [Rdkit-discuss] Partial substructure match? Gustavo Seabra
2020/11/16 Re: [Rdkit-discuss] Problem with Drawing a molecule Paul Emsley
2020/11/16 Re: [Rdkit-discuss] Problem with Drawing a molecule Navid Shervani-Tabar
2020/11/16 [Rdkit-discuss] Problem with Drawing a molecule Navid Shervani-Tabar
2020/11/15 Re: [Rdkit-discuss] Hello questions about the Synthetic Accessibility score Peter Gedeck
2020/11/14 [Rdkit-discuss] Optimize the ligand in the protein pocket with rdkit Changge Ji
2020/11/12 [Rdkit-discuss] A postdoc position at the intersection of cheminformatics and life cycle assessment Adelene LAI
2020/11/11 Re: [Rdkit-discuss] [*External*] Re: Dragon fingerprints? Guillaume GODIN via Rdkit-discuss
2020/11/11 Re: [Rdkit-discuss] [*External*] Re: Dragon fingerprints? Sebastián J . Castro
2020/11/10 Re: [Rdkit-discuss] [*External*] Re: Dragon fingerprints? Guillaume GODIN via Rdkit-discuss
2020/11/10 Re: [Rdkit-discuss] Dragon fingerprints? Michal Krompiec
2020/11/10 Re: [Rdkit-discuss] Dragon fingerprints? Nils Weskamp
2020/11/10 [Rdkit-discuss] Dragon fingerprints? Michal Krompiec
2020/11/10 Re: [Rdkit-discuss] Rdkit-discuss Digest, Vol 157, Issue 2 Joshua Meyers
2020/11/10 [Rdkit-discuss] How to change the atom label font size? theozh
2020/11/08 Re: [Rdkit-discuss] GPU Implementation of shape-based 3D overlap on rdkit? Francois Berenger
2020/11/06 [Rdkit-discuss] What does InertialShapeFactor actually calculate? Illimar Hugo Rekand
2020/11/05 Re: [Rdkit-discuss] Failing when embeding molecule with several fragments Sereina Riniker
2020/11/05 [Rdkit-discuss] Failing when embeding molecule with several fragments Pablo Ramos
2020/11/04 Re: [Rdkit-discuss] Rdkit-discuss Digest, Vol 157, Issue 2 Greg Landrum
2020/11/04 Re: [Rdkit-discuss] Rdkit-discuss Digest, Vol 157, Issue 2 Mark Mackey
2020/11/04 Re: [Rdkit-discuss] Rdkit-discuss Digest, Vol 157, Issue 2 Chris Swain via Rdkit-discuss
2020/11/04 Re: [Rdkit-discuss] "What's new in the RDKit" livestreams Greg Landrum
2020/11/04 Re: [Rdkit-discuss] "What's new in the RDKit" livestreams Christian Meyenburg
2020/11/03 Re: [Rdkit-discuss] [*External*] Re: GPU Implementation of shape-based 3D overlap on rdkit? Guillaume GODIN via Rdkit-discuss
2020/11/03 Re: [Rdkit-discuss] GPU Implementation of shape-based 3D overlap on rdkit? Greg Landrum
2020/11/03 [Rdkit-discuss] "What's new in the RDKit" livestreams Greg Landrum
2020/11/03 Re: [Rdkit-discuss] GPU Implementation of shape-based 3D overlap on rdkit? Mark Mackey
2020/11/03 Re: [Rdkit-discuss] GPU Implementation of shape-based 3D overlap on rdkit? Lewis Martin
2020/11/03 Re: [Rdkit-discuss] GPU Implementation of shape-based 3D overlap on rdkit? Andy Jennings
2020/11/02 Re: [Rdkit-discuss] Descriptors and organometallics Greg Landrum
2020/11/02 Re: [Rdkit-discuss] GPU Implementation of shape-based 3D overlap on rdkit? Greg Landrum
2020/11/02 [Rdkit-discuss] GPU Implementation of shape-based 3D overlap on rdkit? Andy Jennings
2020/10/30 Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Gustavo Seabra
2020/10/30 Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Adelene LAI
2020/10/29 [Rdkit-discuss] MD5 checksum error Markus Metz
2020/10/29 Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Gustavo Seabra
2020/10/29 Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Paolo Tosco
2020/10/29 Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Gustavo Seabra
2020/10/29 Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Gustavo Seabra
2020/10/29 Re: [Rdkit-discuss] SA_scores and QED scores questions? Jason Biggs
2020/10/28 [Rdkit-discuss] SA_scores and QED scores questions? Steven Pak
2020/10/28 Re: [Rdkit-discuss] Compile redkit_2020_09_1 on macOS Catalina Paolo Tosco
2020/10/28 [Rdkit-discuss] Compile redkit_2020_09_1 on macOS Catalina Zoltan Takacs
2020/10/28 Re: [Rdkit-discuss] [EXTERNAL] Re: Morgan FP atom numbering Peter S. Shenkin
2020/10/28 Re: [Rdkit-discuss] [EXTERNAL] Re: Morgan FP atom numbering Cyrus Maher
2020/10/27 Re: [Rdkit-discuss] Morgan FP atom numbering Andrew Dalke
2020/10/26 Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Gustavo Seabra
2020/10/26 Re: [Rdkit-discuss] rdkit-cartridge: Inserting new molecules Brian Cole
2020/10/26 [Rdkit-discuss] Videos from the 2020 UGM Greg Landrum
2020/10/25 [Rdkit-discuss] rdkit-cartridge: Inserting new molecules Thomas Strunz
2020/10/25 Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Peter S. Shenkin
2020/10/25 Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Adelene LAI
2020/10/23 Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Gustavo Seabra
2020/10/23 Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Adelene LAI
2020/10/23 [Rdkit-discuss] psycopg2 connection to aws ec2 Sharang Phatak
2020/10/23 [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key Gustavo Seabra
2020/10/23 Re: [Rdkit-discuss] How to preserve undefined stereochemistry? Adelene LAI
2020/10/22 [Rdkit-discuss] 2020.09.1 RDKit Release Greg Landrum
2020/10/22 Re: [Rdkit-discuss] How to preserve undefined stereochemistry? David Cosgrove
2020/10/22 Re: [Rdkit-discuss] How to preserve undefined stereochemistry? Adelene LAI
2020/10/21 Re: [Rdkit-discuss] How to center atom labels vertically? theozh
2020/10/21 [Rdkit-discuss] Descriptors and organometallics Stefan Kuhn
2020/10/21 Re: [Rdkit-discuss] How to preserve undefined stereochemistry? Paolo Tosco
2020/10/21 Re: [Rdkit-discuss] How to center atom labels vertically? Norwid Behrnd via Rdkit-discuss
2020/10/21 Re: [Rdkit-discuss] How to center atom labels vertically? theozh
2020/10/20 Re: [Rdkit-discuss] How to preserve undefined stereochemistry? Adelene LAI
2020/10/20 Re: [Rdkit-discuss] How to preserve undefined stereochemistry? Greg Landrum
2020/10/20 Re: [Rdkit-discuss] How to center atom labels vertically? Greg Landrum
2020/10/20 Re: [Rdkit-discuss] How to preserve undefined stereochemistry? Paolo Tosco
2020/10/20 Re: [Rdkit-discuss] How to preserve undefined stereochemistry? Adelene LAI
2020/10/20 Re: [Rdkit-discuss] How to preserve undefined stereochemistry? Paolo Tosco
2020/10/20 [Rdkit-discuss] How to center atom labels vertically? theozh
2020/10/20 [Rdkit-discuss] How to preserve undefined stereochemistry? Adelene LAI
2020/10/16 Re: [Rdkit-discuss] conda install rdkit Ling Chan
2020/10/16 Re: [Rdkit-discuss] conda install rdkit Christos Kannas
2020/10/16 Re: [Rdkit-discuss] conda install rdkit Ling Chan
2020/10/16 Re: [Rdkit-discuss] MMFFMolProperties objects Paolo Tosco
2020/10/15 [Rdkit-discuss] MMFFMolProperties objects Ling Chan
2020/10/15 Re: [Rdkit-discuss] difference between _CalcMolWt vs CalcExactMW? dmaziuk via Rdkit-discuss
2020/10/15 Re: [Rdkit-discuss] difference between _CalcMolWt vs CalcExactMW? Ivan Tubert-Brohman
2020/10/15 [Rdkit-discuss] difference between _CalcMolWt vs CalcExactMW? Steven Pak
2020/10/12 [Rdkit-discuss] Beta of the 2020.09 release available Greg Landrum
2020/10/11 Re: [Rdkit-discuss] conda install rdkit Ling Chan
2020/10/11 Re: [Rdkit-discuss] conda install rdkit Sebastián J . Castro
2020/10/11 Re: [Rdkit-discuss] conda install rdkit Sean Stromberg
2020/10/11 Re: [Rdkit-discuss] conda install rdkit Ling Chan
2020/10/11 Re: [Rdkit-discuss] conda install rdkit Dennis Moccia
2020/10/11 Re: [Rdkit-discuss] conda install rdkit Taka Seri
2020/10/10 [Rdkit-discuss] conda install rdkit Ling Chan
2020/10/10 [Rdkit-discuss] CalcAUTOCOORR3d Rohit Modee via Rdkit-discuss
2020/10/08 Re: [Rdkit-discuss] Largest possible Morgan fp bit magnitude Greg Landrum
2020/10/08 [Rdkit-discuss] Largest possible Morgan fp bit magnitude Lewis Martin
2020/10/07 Re: [Rdkit-discuss] INCHI-API Mutex Jin Pan
2020/10/06 Re: [Rdkit-discuss] INCHI-API Mutex Greg Landrum
2020/10/06 Re: [Rdkit-discuss] INCHI-API Mutex Jin Pan
2020/10/05 Re: [Rdkit-discuss] INCHI-API Mutex Greg Landrum
2020/10/05 [Rdkit-discuss] INCHI-API Mutex Jin Pan
2020/10/02 Re: [Rdkit-discuss] sd file format question Dan Nealschneider
2020/10/02 Re: [Rdkit-discuss] sd file format question Andrew Dalke
2020/10/02 Re: [Rdkit-discuss] sd file format question Markus Metz
2020/10/02 Re: [Rdkit-discuss] sd file format question Norwid Behrnd via Rdkit-discuss
2020/10/02 [Rdkit-discuss] sd file format question Markus Metz
2020/10/01 Re: [Rdkit-discuss] Counting Stereo centers in CPP. And [H] in SMILES string Jason Biggs
2020/09/30 [Rdkit-discuss] Counting Stereo centers in CPP. And [H] in SMILES string Steven Pak
2020/09/29 Re: [Rdkit-discuss] visualize substructure matches in Molecule Grid Image Patrick Walters
2020/09/29 Re: [Rdkit-discuss] visualize substructure matches in Molecule Grid Image Chuang, Kangway
2020/09/29 Re: [Rdkit-discuss] visualize substructure matches in Molecule Grid Image Markus Metz
2020/09/29 [Rdkit-discuss] visualize substructure matches in Molecule Grid Image Markus Metz
2020/09/28 [Rdkit-discuss] Jupyter Notebook Structure image size Thomas Strunz
2020/09/26 Re: [Rdkit-discuss] Problems with xyz-coordinates after setting PDBResidueinfo Paolo Tosco
2020/09/25 Re: [Rdkit-discuss] proper technical term for generating virtual compounds with rdkit and smarts Marco Stenta
2020/09/25 Re: [Rdkit-discuss] proper technical term for generating virtual compounds with rdkit and smarts Ivan Tubert-Brohman
2020/09/25 [Rdkit-discuss] Problems with xyz-coordinates after setting PDBResidueinfo Illimar Hugo Rekand
2020/09/25 Re: [Rdkit-discuss] proper technical term for generating virtual compounds with rdkit and smarts Thomas Strunz
2020/09/25 Re: [Rdkit-discuss] proper technical term for generating virtual compounds with rdkit and smarts Rafal Roszak
2020/09/25 Re: [Rdkit-discuss] proper technical term for generating virtual compounds with rdkit and smarts Stephen Roughley via Rdkit-discuss
2020/09/25 Re: [Rdkit-discuss] proper technical term for generating virtual compounds with rdkit and smarts Hannes Loeffler
2020/09/24 Re: [Rdkit-discuss] proper technical term for generating virtual compounds with rdkit and smarts Greg Landrum
2020/09/24 [Rdkit-discuss] proper technical term for generating virtual compounds with rdkit and smarts Bennion, Brian via Rdkit-discuss
2020/09/24 [Rdkit-discuss] Pharmacophore fingerprint search Marawan Hussien via Rdkit-discuss
2020/09/23 Re: [Rdkit-discuss] TIL: Mol objects having varying attributes depending on rdkit imports dmaziuk via Rdkit-discuss
2020/09/23 Re: [Rdkit-discuss] TIL: Mol objects having varying attributes depending on rdkit imports Michal Krompiec
2020/09/23 Re: [Rdkit-discuss] TIL: Mol objects having varying attributes depending on rdkit imports Rocco Moretti
2020/09/23 Re: [Rdkit-discuss] TIL: Mol objects having varying attributes depending on rdkit imports Michal Krompiec
2020/09/23 Re: [Rdkit-discuss] TIL: Mol objects having varying attributes depending on rdkit imports Rocco Moretti
2020/09/23 Re: [Rdkit-discuss] A question of molecule structure Paolo Tosco
2020/09/23 Re: [Rdkit-discuss] TIL: Mol objects having varying attributes depending on rdkit imports Norwid Behrnd via Rdkit-discuss
2020/09/23 [Rdkit-discuss] TIL: Mol objects having varying attributes depending on rdkit imports Thomas Strunz
2020/09/22 Re: [Rdkit-discuss] A question of molecule structure Gao, Zhenxiang
2020/09/22 Re: [Rdkit-discuss] Drawing mol to a coordinate box (x, y, width, height)? David Cosgrove
2020/09/22 [Rdkit-discuss] Drawing mol to a coordinate box (x, y, width, height)? Imran Shah
2020/09/22 Re: [Rdkit-discuss] Missing atom indices in the last structure Ivan Tubert-Brohman
2020/09/22 Re: [Rdkit-discuss] Example of the new Coulomb Matrix Feature in RDKit Henrique Castro
2020/09/22 [Rdkit-discuss] Missing atom indices in the last structure Norwid Behrnd via Rdkit-discuss
2020/09/20 Re: [Rdkit-discuss] Example of the new Coulomb Matrix Feature in RDKit Max Pinheiro Jr
2020/09/20 [Rdkit-discuss] Example of the new Coulomb Matrix Feature in RDKit Henrique Castro
2020/09/20 Re: [Rdkit-discuss] A question of molecule structure Peter S. Shenkin
2020/09/19 Re: [Rdkit-discuss] A question of molecule structure Markus Metz
2020/09/19 [Rdkit-discuss] A question of molecule structure Gao, Zhenxiang
2020/09/16 Re: [Rdkit-discuss] constrained embed: aromatic atom in core Luan Carvalho Martins
2020/09/16 [Rdkit-discuss] constrained embed: aromatic atom in core Rafael da Fonseca Lameiro
2020/09/16 Re: [Rdkit-discuss] Automatic conformation assignment Navid Shervani-Tabar
2020/09/16 Re: [Rdkit-discuss] Automatic conformation assignment Téletchéa Stéphane
2020/09/15 Re: [Rdkit-discuss] Automatic conformation assignment Stéphane Téletchéa
2020/09/15 [Rdkit-discuss] Automatic conformation assignment Navid Shervani-Tabar
2020/09/14 Re: [Rdkit-discuss] Order of linking static libraries Jason Biggs
2020/09/14 [Rdkit-discuss] Order of linking static libraries topgunhaides
2020/09/14 Re: [Rdkit-discuss] unique chemical representation Eloy Félix
2020/09/14 [Rdkit-discuss] Query about aromatic rings find in a molecule from a pdf file Goutam Mukherjee
2020/09/13 Re: [Rdkit-discuss] unique chemical representation Francois Berenger
2020/09/11 Re: [Rdkit-discuss] unique chemical representation dmaziuk via Rdkit-discuss
2020/09/11 [Rdkit-discuss] unique chemical representation Mike Mazanetz
2020/09/08 Re: [Rdkit-discuss] Smallest possible size of 100*1e6 morgan fingerprints for storage and memory Andrew Dalke
2020/09/08 Re: [Rdkit-discuss] Smallest possible size of 100*1e6 morgan fingerprints for storage and memory Lewis Martin
2020/09/08 Re: [Rdkit-discuss] Smallest possible size of 100*1e6 morgan fingerprints for storage and memory Greg Landrum