rdkit-discuss  

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• • Re: [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Greg Landrum
• [Rdkit-discuss] finding atoms at multiple bond distances from target cmayerb1
  • Re: [Rdkit-discuss] [*External*] finding atoms at multiple bond distances from target Guillaume GODIN via Rdkit-discuss
  • Re: [Rdkit-discuss] [*External*] finding atoms at multiple bond distances from target Gareth Jones
• [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Ling Chan
  • Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Francois Berenger
  • Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Ling Chan
  • Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Andrew Dalke
  • Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Francois Berenger
  • Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Mark Mackey via Rdkit-discuss
  • Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Ling Chan
  • Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Ling Chan
  • Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Chuang, Kangway
  • Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Ling Chan
  • Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Pavel Polishchuk
  • Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Andrew Dalke
• [Rdkit-discuss] RDKit - contributing conformational entropy descriptor Geoffrey Hutchison
  • Re: [Rdkit-discuss] RDKit - contributing conformational entropy descriptor Greg Landrum
• [Rdkit-discuss] rdMolAlign manual pages Ling Chan
• [Rdkit-discuss] atom index changes after embedding Pablo Ramos
  • Re: [Rdkit-discuss] atom index changes after embedding David Cosgrove
• [Rdkit-discuss] 2021.03.1 RDKit Release Greg Landrum
  • Re: [Rdkit-discuss] 2021.03.1 RDKit Release Greg Landrum
  • Re: [Rdkit-discuss] 2021.03.1 RDKit Release Gustavo Seabra
  • Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release Drew Gibson via Rdkit-discuss
  • Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release Greg Landrum
  • Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release Drew Gibson via Rdkit-discuss
• [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True Christos Kannas
  • Re: [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True Paolo Tosco
  • Re: [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True Christos Kannas
• [Rdkit-discuss] Using the RDKit with Dask Patrick Walters
  • Re: [Rdkit-discuss] Using the RDKit with Dask Patrick Walters
  • Re: [Rdkit-discuss] Using the RDKit with Dask Peter Schmidtke
  • Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Guillaume GODIN via Rdkit-discuss
  • Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Patrick Walters
  • Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Guillaume GODIN via Rdkit-discuss
  • Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Patrick Walters
  • Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Peter St. John
  • Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Maciek Wójcikowski
  • Re: [Rdkit-discuss] Using the RDKit with Dask Greg Landrum
  • Re: [Rdkit-discuss] Using the RDKit with Dask Patrick Walters
• [Rdkit-discuss] unsubscribe.... Thomas
  • Re: [Rdkit-discuss] unsubscribe.... Norwid Behrnd via Rdkit-discuss
  • Re: [Rdkit-discuss] unsubscribe.... Thomas
  • Re: [Rdkit-discuss] unsubscribe.... Thomas
• [Rdkit-discuss] Beta of the 2021.03 release available Greg Landrum
• [Rdkit-discuss] The latest RDKit (2020.09.5) is now available on homebrew/linuxbrew Yoshitaka Moriwaki
  • Re: [Rdkit-discuss] The latest RDKit (2020.09.5) is now available on homebrew/linuxbrew Greg Landrum
  • Re: [Rdkit-discuss] The latest RDKit (2020.09.5) is now available on homebrew/linuxbrew Francois Berenger
• [Rdkit-discuss] Substructure search racemic compounds only Lauren Reid
  • Re: [Rdkit-discuss] Substructure search racemic compounds only Ivan Tubert-Brohman
• [Rdkit-discuss] Senior Bioinformatician - AstraZeneca (Cambridge, UK) Sergio Martinez Cuesta
• [Rdkit-discuss] inter-classes Tanimoto similarity Marawan Hussien via Rdkit-discuss
  • Re: [Rdkit-discuss] inter-classes Tanimoto similarity Andrew Dalke
• [Rdkit-discuss] chair vs boat detection Ling Chan
  • Re: [Rdkit-discuss] chair vs boat detection Greg Landrum
  • Re: [Rdkit-discuss] chair vs boat detection Paul Emsley
  • Re: [Rdkit-discuss] chair vs boat detection Ling Chan
  • Re: [Rdkit-discuss] chair vs boat detection Geoffrey Hutchison
  • Re: [Rdkit-discuss] chair vs boat detection Ling Chan
• [Rdkit-discuss] question about morgan bits Wendong Wang
  • Re: [Rdkit-discuss] question about morgan bits Greg Landrum
  • Re: [Rdkit-discuss] question about morgan bits Greg Landrum
  • Re: [Rdkit-discuss] question about morgan bits Wendong Wang
• [Rdkit-discuss] Error in RDKit output for finding ring atoms! Goutam Mukherjee
  • Re: [Rdkit-discuss] Error in RDKit output for finding ring atoms! Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] Error in RDKit output for finding ring atoms! Goutam Mukherjee
  • Re: [Rdkit-discuss] Error in RDKit output for finding ring atoms! Ling Chan
• [Rdkit-discuss] two molecules in mol object Shani Zev
  • Re: [Rdkit-discuss] two molecules in mol object Jason Biggs
• [Rdkit-discuss] Can't load mol2 file. Eduardo Mayo
• [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] explicit H atoms Paul Emsley
  • Re: [Rdkit-discuss] explicit H atoms Rocco Moretti
  • Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] explicit H atoms Paul Emsley
  • Re: [Rdkit-discuss] explicit H atoms Maciek Wójcikowski
  • Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] explicit H atoms Maciek Wójcikowski
  • Re: [Rdkit-discuss] explicit H atoms Jason Biggs
  • Re: [Rdkit-discuss] explicit H atoms Greg Landrum
  • Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] explicit H atoms Ling Chan
  • Re: [Rdkit-discuss] explicit H atoms Ling Chan
  • Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] explicit H atoms Greg Landrum
  • Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] explicit H atoms Mark Mackey via Rdkit-discuss
  • Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] explicit H atoms Ling Chan
  • Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
• [Rdkit-discuss] Chembience Postgres RDKit extension Markus Sitzmann
  • Re: [Rdkit-discuss] Chembience Postgres RDKit extension Greg Landrum
  • Re: [Rdkit-discuss] Chembience Postgres RDKit extension Markus Sitzmann
• [Rdkit-discuss] SMARTS representing a fragment (with "unbonded" bonds) Thomas
  • Re: [Rdkit-discuss] SMARTS representing a fragment (with "unbonded" bonds) Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] SMARTS representing a fragment (with "unbonded" bonds) Thomas
• [Rdkit-discuss] Drawing options: noCarbonSymbols = False Thomas
  • Re: [Rdkit-discuss] Drawing options: noCarbonSymbols = False Omar H94
  • Re: [Rdkit-discuss] Drawing options: noCarbonSymbols = False Greg Landrum
  • Re: [Rdkit-discuss] Drawing options: noCarbonSymbols = False Thomas
• [Rdkit-discuss] molecule sizing in MolsToGridImage Peter St. John
  • Re: [Rdkit-discuss] molecule sizing in MolsToGridImage Joos Kiener
• [Rdkit-discuss] ETKDG in rdkit-blog Jean-Marc Nuzillard
  • Re: [Rdkit-discuss] ETKDG in rdkit-blog Greg Landrum
  • Re: [Rdkit-discuss] ETKDG in rdkit-blog Jean-Marc Nuzillard
• [Rdkit-discuss] SMARTS Rxn and disappearing mols Good Eats
  • Re: [Rdkit-discuss] SMARTS Rxn and disappearing mols Good Eats
• [Rdkit-discuss] Some of the fingerprint bit rendering code not working Jan Halborg Jensen
  • Re: [Rdkit-discuss] Some of the fingerprint bit rendering code not working Greg Landrum
• [Rdkit-discuss] cross-platform issues with rdkit 2020.09.03 ? Alexis Parenty
  • Re: [Rdkit-discuss] cross-platform issues with rdkit 2020.09.03 ? Greg Landrum
  • Re: [Rdkit-discuss] cross-platform issues with rdkit 2020.09.03 ? Alexis Parenty
• [Rdkit-discuss] XGboost and fingerprint error Mandar Kulkarni
  • Re: [Rdkit-discuss] XGboost and fingerprint error Patrick Walters
• [Rdkit-discuss] hybridization of nitrogen in beta-lactam Peter St. John
  • Re: [Rdkit-discuss] hybridization of nitrogen in beta-lactam Peter S. Shenkin
  • Re: [Rdkit-discuss] hybridization of nitrogen in beta-lactam Peter St. John
  • Re: [Rdkit-discuss] hybridization of nitrogen in beta-lactam Paul Emsley
• [Rdkit-discuss] ReplaceSubstructs dependent on order in pattern? Hannes Loeffler
• [Rdkit-discuss] chemfp 3.5.1 and ChEMBL 27 FPB distributions Andrew Dalke
• [Rdkit-discuss] MaxMin picker for picking the most similar molecules Tim Dudgeon
  • Re: [Rdkit-discuss] MaxMin picker for picking the most similar molecules Greg Landrum
• [Rdkit-discuss] Substructure highlightning BOURG Stephane
  • Re: [Rdkit-discuss] Substructure highlightning Omar H94
  • Re: [Rdkit-discuss] Substructure highlightning Greg Landrum
• [Rdkit-discuss] sanitization converts "I(=O)(=O)[O-]" into "[O-][I+2]([O-])[O-]" Jason Biggs
  • Re: [Rdkit-discuss] sanitization converts "I(=O)(=O)[O-]" into "[O-][I+2]([O-])[O-]" Peter S. Shenkin
  • Re: [Rdkit-discuss] sanitization converts "I(=O)(=O)[O-]" into "[O-][I+2]([O-])[O-]" Ivan Tubert-Brohman
  • Re: [Rdkit-discuss] sanitization converts "I(=O)(=O)[O-]" into "[O-][I+2]([O-])[O-]" Peter S. Shenkin
• [Rdkit-discuss] RDKit ElasticSearch Plugin Naomi Jacobs
  • Re: [Rdkit-discuss] RDKit ElasticSearch Plugin Greg Landrum
  • Re: [Rdkit-discuss] RDKit ElasticSearch Plugin Joshua Meyers via Rdkit-discuss
  • Re: [Rdkit-discuss] RDKit ElasticSearch Plugin Joos Kiener
  • Re: [Rdkit-discuss] RDKit ElasticSearch Plugin Rajarshi Guha
• [Rdkit-discuss] Removing hydrogen atoms without neighbors Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Removing hydrogen atoms without neighbors Adelene LAI
  • Re: [Rdkit-discuss] Removing hydrogen atoms without neighbors Paolo Tosco
  • Re: [Rdkit-discuss] Removing hydrogen atoms without neighbors Maciek Wójcikowski
• [Rdkit-discuss] Rdkit Machine Learning Project Aditya Sahay
  • Re: [Rdkit-discuss] [ext] Rdkit Machine Learning Project Volkamer, Andrea
• [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Tim Dudgeon
  • [Rdkit-discuss] How to construct a simple molecule with a Z stereo double bond using RWMol? Francois Berenger
  • Re: [Rdkit-discuss] How to construct a simple molecule with a Z stereo double bond using RWMol? Greg Landrum
  • Re: [Rdkit-discuss] How to construct a simple molecule with a Z stereo double bond using RWMol? Francois Berenger
  • Re: [Rdkit-discuss] How to construct a simple molecule with a Z stereo double bond using RWMol? Francois Berenger
  • Re: [Rdkit-discuss] How to construct a simple molecule with a Z stereo double bond using RWMol? Greg Landrum
  • Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Tim Dudgeon
  • Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Greg Landrum
  • Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Greg Landrum
  • Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Stephen Roughley via Rdkit-discuss
  • Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Tim Dudgeon
  • Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Tim Dudgeon
• [Rdkit-discuss] Some basic questions about binary fingerprints Jan Halborg Jensen
  • Re: [Rdkit-discuss] Some basic questions about binary fingerprints Nils Weskamp
  • Re: [Rdkit-discuss] Some basic questions about binary fingerprints Greg Landrum
• [Rdkit-discuss] Polar surface area unit Navid Shervani-Tabar
  • Re: [Rdkit-discuss] Polar surface area unit Nils Weskamp
• [Rdkit-discuss] Atom object comparison in python Brian Peterson
  • [Rdkit-discuss] SMARTS pattern replacement inside a ring; without breaking the ring open... Francois Berenger
  • Re: [Rdkit-discuss] SMARTS pattern replacement inside a ring; without breaking the ring open... Fiorella Ruggiu
  • Re: [Rdkit-discuss] SMARTS pattern replacement inside a ring; without breaking the ring open... Francois Berenger
  • Re: [Rdkit-discuss] Atom object comparison in python Paolo Tosco
  • Re: [Rdkit-discuss] Atom object comparison in python Brian Peterson
• [Rdkit-discuss] Get conformers as independent mols? Gustavo Seabra
  • Re: [Rdkit-discuss] Get conformers as independent mols? Omar H94
  • Re: [Rdkit-discuss] Get conformers as independent mols? Taka Seri
• [Rdkit-discuss] From MW to structure BOURG Stephane
  • Re: [Rdkit-discuss] From MW to structure Nils Weskamp
  • Re: [Rdkit-discuss] From MW to structure Peter S. Shenkin
• [Rdkit-discuss] RWMol, ROMol, and static casting Jason Biggs
• [Rdkit-discuss] Converting smiles to molecule Da'Adoosh Binyamin
• [Rdkit-discuss] Problems with conda intall on Google Colab (2) kishikir369
  • Re: [Rdkit-discuss] Problems with conda intall on Google Colab (2) Fuji, Hideyoshi
  • Re: [Rdkit-discuss] Problems with conda intall on Google Colab (2) Jan Halborg Jensen
  • Re: [Rdkit-discuss] Problems with conda intall on Google Colab (2) kishikir369
• [Rdkit-discuss] A question regarding double bonds and reading molblocks James Davidson
• [Rdkit-discuss] Simple question about double bond stereo in molblock output James Davidson
  • Re: [Rdkit-discuss] Simple question about double bond stereo in molblock output Adelene LAI
• [Rdkit-discuss] Using FindMCS and CalcRMS to calculate RMS between docked poses of a set of similar molecules Parks, Jerry M. via Rdkit-discuss
  • Re: [Rdkit-discuss] Using FindMCS and CalcRMS to calculate RMS between docked poses of a set of similar molecules Omar H94
  • Re: [Rdkit-discuss] [EXTERNAL] Re: Using FindMCS and CalcRMS to calculate RMS between docked poses of a set of similar molecules Parks, Jerry M. via Rdkit-discuss
• [Rdkit-discuss] Problems with conda install on Google Colab Jan Halborg Jensen
  • Re: [Rdkit-discuss] Problems with conda install on Google Colab Matthew Swain via Rdkit-discuss
  • Re: [Rdkit-discuss] Problems with conda install on Google Colab Jan Halborg Jensen
• [Rdkit-discuss] reading in PDB file with altloc B Susan Leung
  • Re: [Rdkit-discuss] reading in PDB file with altloc B Paolo Tosco
  • Re: [Rdkit-discuss] reading in PDB file with altloc B Susan Leung
• [Rdkit-discuss] How many bonds of a Type in a molecule José Emilio Sánchez Aparicio
  • Re: [Rdkit-discuss] How many bonds of a Type in a molecule Francois Berenger
  • Re: [Rdkit-discuss] How many bonds of a Type in a molecule Jan Halborg Jensen
• [Rdkit-discuss] activate my-rdkit-env from python script Jeff Saxon
  • Re: [Rdkit-discuss] activate my-rdkit-env from python script Gustavo Seabra
  • Re: [Rdkit-discuss] activate my-rdkit-env from python script Norwid Behrnd via Rdkit-discuss
  • Re: [Rdkit-discuss] activate my-rdkit-env from python script Jeff Saxon
  • Re: [Rdkit-discuss] activate my-rdkit-env from python script Gustavo Seabra
• [Rdkit-discuss] Incorrect gold particle placement Anthony Nash
  • Re: [Rdkit-discuss] Incorrect gold particle placement Michal Krompiec
  • Re: [Rdkit-discuss] Incorrect gold particle placement Michal Krompiec
  • Re: [Rdkit-discuss] Incorrect gold particle placement Jan Halborg Jensen

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