rdkit-discuss  

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

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