rdkit-discuss  

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• 2021/04/07 [Rdkit-discuss] ModuleNotFoundError: No module named 'rdkit' Andrés Sánchez Ruiz
• 2021/04/04 Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Francois Berenger
• 2021/04/02 Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Andrew Dalke
• 2021/04/02 Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Ling Chan
• 2021/04/02 Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Andrew Dalke
• 2021/04/01 Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Pavel Polishchuk
• 2021/04/01 Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Chuang, Kangway
• 2021/04/01 Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Ling Chan
• 2021/04/01 Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Ling Chan
• 2021/04/01 Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Ling Chan
• 2021/04/01 Re: [Rdkit-discuss] [*External*] finding atoms at multiple bond distances from target Gareth Jones
• 2021/04/01 Re: [Rdkit-discuss] [*External*] finding atoms at multiple bond distances from target Guillaume GODIN via Rdkit-discuss
• 2021/04/01 [Rdkit-discuss] finding atoms at multiple bond distances from target cmayerb1
• 2021/04/01 Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Mark Mackey via Rdkit-discuss
• 2021/03/31 Re: [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Francois Berenger
• 2021/03/31 Re: [Rdkit-discuss] The latest RDKit (2020.09.5) is now available on homebrew/linuxbrew Francois Berenger
• 2021/03/31 [Rdkit-discuss] rejoining pairs of fragments after fragmenting a molecule Ling Chan
• 2021/03/29 Re: [Rdkit-discuss] RDKit - contributing conformational entropy descriptor Greg Landrum
• 2021/03/29 [Rdkit-discuss] RDKit - contributing conformational entropy descriptor Geoffrey Hutchison
• 2021/03/29 [Rdkit-discuss] rdMolAlign manual pages Ling Chan
• 2021/03/29 Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release Drew Gibson via Rdkit-discuss
• 2021/03/29 Re: [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True Christos Kannas
• 2021/03/29 Re: [Rdkit-discuss] atom index changes after embedding David Cosgrove
• 2021/03/29 [Rdkit-discuss] atom index changes after embedding Pablo Ramos
• 2021/03/28 Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release Greg Landrum
• 2021/03/27 Re: [Rdkit-discuss] [Rdkit-announce] 2021.03.1 RDKit Release Drew Gibson via Rdkit-discuss
• 2021/03/26 Re: [Rdkit-discuss] 2021.03.1 RDKit Release Gustavo Seabra
• 2021/03/26 Re: [Rdkit-discuss] 2021.03.1 RDKit Release Greg Landrum
• 2021/03/26 [Rdkit-discuss] 2021.03.1 RDKit Release Greg Landrum
• 2021/03/26 Re: [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True Paolo Tosco
• 2021/03/26 [Rdkit-discuss] HasSubstructMatch & GetSubstructMatches hang when useChirality is True Christos Kannas
• 2021/03/25 [Rdkit-discuss] (no subject) Dylan Agius
• 2021/03/22 Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Maciek Wójcikowski
• 2021/03/22 Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Peter St. John
• 2021/03/22 Re: [Rdkit-discuss] Using the RDKit with Dask Patrick Walters
• 2021/03/22 Re: [Rdkit-discuss] Using the RDKit with Dask Greg Landrum
• 2021/03/22 Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Patrick Walters
• 2021/03/22 Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Guillaume GODIN via Rdkit-discuss
• 2021/03/22 Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Guillaume GODIN via Rdkit-discuss
• 2021/03/22 Re: [Rdkit-discuss] Using the RDKit with Dask Peter Schmidtke
• 2021/03/22 Re: [Rdkit-discuss] [*External*] Re: Using the RDKit with Dask Patrick Walters
• 2021/03/22 Re: [Rdkit-discuss] Using the RDKit with Dask Patrick Walters
• 2021/03/22 [Rdkit-discuss] Using the RDKit with Dask Patrick Walters
• 2021/03/19 Re: [Rdkit-discuss] unsubscribe.... Thomas
• 2021/03/19 Re: [Rdkit-discuss] unsubscribe.... Thomas
• 2021/03/19 Re: [Rdkit-discuss] unsubscribe.... Norwid Behrnd via Rdkit-discuss
• 2021/03/19 [Rdkit-discuss] unsubscribe.... Thomas
• 2021/03/19 Re: [Rdkit-discuss] The latest RDKit (2020.09.5) is now available on homebrew/linuxbrew Greg Landrum
• 2021/03/19 [Rdkit-discuss] Beta of the 2021.03 release available Greg Landrum
• 2021/03/19 [Rdkit-discuss] The latest RDKit (2020.09.5) is now available on homebrew/linuxbrew Yoshitaka Moriwaki
• 2021/03/17 Re: [Rdkit-discuss] Substructure search racemic compounds only Ivan Tubert-Brohman
• 2021/03/17 [Rdkit-discuss] Substructure search racemic compounds only Lauren Reid
• 2021/03/14 Re: [Rdkit-discuss] inter-classes Tanimoto similarity Andrew Dalke
• 2021/03/13 [Rdkit-discuss] Senior Bioinformatician - AstraZeneca (Cambridge, UK) Sergio Martinez Cuesta
• 2021/03/13 [Rdkit-discuss] inter-classes Tanimoto similarity Marawan Hussien via Rdkit-discuss
• 2021/03/12 Re: [Rdkit-discuss] chair vs boat detection Ling Chan
• 2021/03/12 Re: [Rdkit-discuss] chair vs boat detection Geoffrey Hutchison
• 2021/03/12 Re: [Rdkit-discuss] chair vs boat detection Ling Chan
• 2021/03/12 Re: [Rdkit-discuss] chair vs boat detection Paul Emsley
• 2021/03/11 Re: [Rdkit-discuss] question about morgan bits Wendong Wang
• 2021/03/11 Re: [Rdkit-discuss] question about morgan bits Greg Landrum
• 2021/03/11 Re: [Rdkit-discuss] question about morgan bits Greg Landrum
• 2021/03/11 Re: [Rdkit-discuss] chair vs boat detection Greg Landrum
• 2021/03/11 [Rdkit-discuss] chair vs boat detection Ling Chan
• 2021/03/11 [Rdkit-discuss] question about morgan bits Wendong Wang
• 2021/03/11 Re: [Rdkit-discuss] Error in RDKit output for finding ring atoms! Ling Chan
• 2021/03/11 Re: [Rdkit-discuss] Error in RDKit output for finding ring atoms! Goutam Mukherjee
• 2021/03/11 Re: [Rdkit-discuss] Error in RDKit output for finding ring atoms! Ivan Tubert-Brohman
• 2021/03/11 [Rdkit-discuss] Error in RDKit output for finding ring atoms! Goutam Mukherjee
• 2021/03/11 Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
• 2021/03/10 Re: [Rdkit-discuss] explicit H atoms Ling Chan
• 2021/03/10 Re: [Rdkit-discuss] two molecules in mol object Jason Biggs
• 2021/03/10 [Rdkit-discuss] two molecules in mol object Shani Zev
• 2021/03/10 Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
• 2021/03/10 Re: [Rdkit-discuss] explicit H atoms Mark Mackey via Rdkit-discuss
• 2021/03/10 Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
• 2021/03/10 Re: [Rdkit-discuss] explicit H atoms Greg Landrum
• 2021/03/10 Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
• 2021/03/09 Re: [Rdkit-discuss] explicit H atoms Greg Landrum
• 2021/03/09 [Rdkit-discuss] Can't load mol2 file. Eduardo Mayo
• 2021/03/09 Re: [Rdkit-discuss] explicit H atoms Ling Chan
• 2021/03/09 Re: [Rdkit-discuss] explicit H atoms Ling Chan
• 2021/03/09 Re: [Rdkit-discuss] explicit H atoms Jason Biggs
• 2021/03/09 Re: [Rdkit-discuss] explicit H atoms Maciek Wójcikowski
• 2021/03/09 Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
• 2021/03/09 Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
• 2021/03/09 Re: [Rdkit-discuss] explicit H atoms Maciek Wójcikowski
• 2021/03/09 Re: [Rdkit-discuss] explicit H atoms Paul Emsley
• 2021/03/09 Re: [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
• 2021/03/08 Re: [Rdkit-discuss] explicit H atoms Rocco Moretti
• 2021/03/08 Re: [Rdkit-discuss] explicit H atoms Paul Emsley
• 2021/03/08 [Rdkit-discuss] explicit H atoms Jean-Marc Nuzillard
• 2021/03/07 Re: [Rdkit-discuss] Chembience Postgres RDKit extension Greg Landrum
• 2021/03/06 [Rdkit-discuss] Chembience Postgres RDKit extension Markus Sitzmann
• 2021/03/05 Re: [Rdkit-discuss] SMARTS representing a fragment (with "unbonded" bonds) Thomas
• 2021/03/05 Re: [Rdkit-discuss] SMARTS representing a fragment (with "unbonded" bonds) Ivan Tubert-Brohman
• 2021/03/05 [Rdkit-discuss] SMARTS representing a fragment (with "unbonded" bonds) Thomas
• 2021/03/05 Re: [Rdkit-discuss] Drawing options: noCarbonSymbols = False Thomas
• 2021/03/03 Re: [Rdkit-discuss] Drawing options: noCarbonSymbols = False Greg Landrum
• 2021/03/03 Re: [Rdkit-discuss] Drawing options: noCarbonSymbols = False Omar H94
• 2021/03/02 [Rdkit-discuss] Drawing options: noCarbonSymbols = False Thomas
• 2021/02/26 Re: [Rdkit-discuss] molecule sizing in MolsToGridImage Joos Kiener
• 2021/02/25 [Rdkit-discuss] molecule sizing in MolsToGridImage Peter St. John
• 2021/02/23 Re: [Rdkit-discuss] ETKDG in rdkit-blog Jean-Marc Nuzillard
• 2021/02/23 Re: [Rdkit-discuss] ETKDG in rdkit-blog Greg Landrum
• 2021/02/23 [Rdkit-discuss] ETKDG in rdkit-blog Jean-Marc Nuzillard
• 2021/02/22 Re: [Rdkit-discuss] SMARTS Rxn and disappearing mols Good Eats
• 2021/02/22 [Rdkit-discuss] SMARTS Rxn and disappearing mols Good Eats
• 2021/02/19 Re: [Rdkit-discuss] cross-platform issues with rdkit 2020.09.03 ? Alexis Parenty
• 2021/02/19 Re: [Rdkit-discuss] cross-platform issues with rdkit 2020.09.03 ? Greg Landrum
• 2021/02/19 Re: [Rdkit-discuss] Some of the fingerprint bit rendering code not working Greg Landrum
• 2021/02/19 [Rdkit-discuss] Some of the fingerprint bit rendering code not working Jan Halborg Jensen
• 2021/02/19 [Rdkit-discuss] cross-platform issues with rdkit 2020.09.03 ? Alexis Parenty
• 2021/02/16 Re: [Rdkit-discuss] XGboost and fingerprint error Patrick Walters
• 2021/02/16 [Rdkit-discuss] XGboost and fingerprint error Mandar Kulkarni
• 2021/02/13 Re: [Rdkit-discuss] hybridization of nitrogen in beta-lactam Paul Emsley
• 2021/02/13 Re: [Rdkit-discuss] hybridization of nitrogen in beta-lactam Peter St. John
• 2021/02/13 Re: [Rdkit-discuss] hybridization of nitrogen in beta-lactam Peter S. Shenkin
• 2021/02/13 [Rdkit-discuss] hybridization of nitrogen in beta-lactam Peter St. John
• 2021/02/10 [Rdkit-discuss] ReplaceSubstructs dependent on order in pattern? Hannes Loeffler
• 2021/02/05 [Rdkit-discuss] chemfp 3.5.1 and ChEMBL 27 FPB distributions Andrew Dalke
• 2021/02/04 Re: [Rdkit-discuss] MaxMin picker for picking the most similar molecules Greg Landrum
• 2021/02/04 [Rdkit-discuss] MaxMin picker for picking the most similar molecules Tim Dudgeon
• 2021/02/03 Re: [Rdkit-discuss] non-element elements Francois Berenger
• 2021/02/03 Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Tim Dudgeon
• 2021/02/03 [Rdkit-discuss] non-element elements Brian Peterson
• 2021/02/03 Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Tim Dudgeon
• 2021/02/03 Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Stephen Roughley via Rdkit-discuss
• 2021/02/03 Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Greg Landrum
• 2021/02/03 Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Greg Landrum
• 2021/02/02 Re: [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Tim Dudgeon
• 2021/01/26 [Rdkit-discuss] rdkit installation problem Moorthy Suresh
• 2021/01/25 Re: [Rdkit-discuss] Substructure highlightning Greg Landrum
• 2021/01/25 Re: [Rdkit-discuss] Substructure highlightning Omar H94
• 2021/01/25 [Rdkit-discuss] Substructure highlightning BOURG Stephane
• 2021/01/22 Re: [Rdkit-discuss] sanitization converts "I(=O)(=O)[O-]" into "[O-][I+2]([O-])[O-]" Peter S. Shenkin
• 2021/01/22 Re: [Rdkit-discuss] sanitization converts "I(=O)(=O)[O-]" into "[O-][I+2]([O-])[O-]" Ivan Tubert-Brohman
• 2021/01/21 Re: [Rdkit-discuss] sanitization converts "I(=O)(=O)[O-]" into "[O-][I+2]([O-])[O-]" Peter S. Shenkin
• 2021/01/21 Re: [Rdkit-discuss] Removing hydrogen atoms without neighbors Maciek Wójcikowski
• 2021/01/21 [Rdkit-discuss] sanitization converts "I(=O)(=O)[O-]" into "[O-][I+2]([O-])[O-]" Jason Biggs
• 2021/01/21 Re: [Rdkit-discuss] RDKit ElasticSearch Plugin Rajarshi Guha
• 2021/01/21 Re: [Rdkit-discuss] Removing hydrogen atoms without neighbors Paolo Tosco
• 2021/01/21 Re: [Rdkit-discuss] RDKit ElasticSearch Plugin Joos Kiener
• 2021/01/21 Re: [Rdkit-discuss] Removing hydrogen atoms without neighbors Adelene LAI
• 2021/01/21 Re: [Rdkit-discuss] RDKit ElasticSearch Plugin Joshua Meyers via Rdkit-discuss
• 2021/01/20 Re: [Rdkit-discuss] RDKit ElasticSearch Plugin Greg Landrum
• 2021/01/20 [Rdkit-discuss] RDKit ElasticSearch Plugin Naomi Jacobs
• 2021/01/20 [Rdkit-discuss] Removing hydrogen atoms without neighbors Navid Shervani-Tabar
• 2021/01/14 Re: [Rdkit-discuss] How to construct a simple molecule with a Z stereo double bond using RWMol? Greg Landrum
• 2021/01/14 Re: [Rdkit-discuss] How to construct a simple molecule with a Z stereo double bond using RWMol? Francois Berenger
• 2021/01/14 Re: [Rdkit-discuss] How to construct a simple molecule with a Z stereo double bond using RWMol? Francois Berenger
• 2021/01/14 Re: [Rdkit-discuss] How to construct a simple molecule with a Z stereo double bond using RWMol? Greg Landrum
• 2021/01/14 [Rdkit-discuss] How to construct a simple molecule with a Z stereo double bond using RWMol? Francois Berenger
• 2021/01/13 Re: [Rdkit-discuss] [ext] Rdkit Machine Learning Project Volkamer, Andrea
• 2021/01/12 Re: [Rdkit-discuss] SMARTS pattern replacement inside a ring; without breaking the ring open... Francois Berenger
• 2021/01/12 [Rdkit-discuss] Rdkit Machine Learning Project Aditya Sahay
• 2021/01/12 [Rdkit-discuss] Strange core dump with Morgan fingerprints with Java Tim Dudgeon
• 2021/01/11 Re: [Rdkit-discuss] SMARTS pattern replacement inside a ring; without breaking the ring open... Fiorella Ruggiu
• 2021/01/11 Re: [Rdkit-discuss] Molecular weight function Navid Shervani-Tabar
• 2021/01/09 Re: [Rdkit-discuss] Some basic questions about binary fingerprints Greg Landrum
• 2021/01/09 Re: [Rdkit-discuss] Some basic questions about binary fingerprints Nils Weskamp
• 2021/01/09 [Rdkit-discuss] Some basic questions about binary fingerprints Jan Halborg Jensen
• 2021/01/08 Re: [Rdkit-discuss] Atom object comparison in python Brian Peterson
• 2021/01/08 Re: [Rdkit-discuss] Polar surface area unit Nils Weskamp
• 2021/01/08 [Rdkit-discuss] Polar surface area unit Navid Shervani-Tabar
• 2021/01/08 Re: [Rdkit-discuss] Get conformers as independent mols? Taka Seri
• 2021/01/08 Re: [Rdkit-discuss] Atom object comparison in python Paolo Tosco
• 2021/01/07 [Rdkit-discuss] SMARTS pattern replacement inside a ring; without breaking the ring open... Francois Berenger
• 2021/01/07 [Rdkit-discuss] Atom object comparison in python Brian Peterson
• 2021/01/07 Re: [Rdkit-discuss] From MW to structure Peter S. Shenkin
• 2021/01/07 Re: [Rdkit-discuss] Get conformers as independent mols? Omar H94
• 2021/01/07 [Rdkit-discuss] Get conformers as independent mols? Gustavo Seabra
• 2021/01/07 Re: [Rdkit-discuss] From MW to structure Nils Weskamp
• 2021/01/07 [Rdkit-discuss] From MW to structure BOURG Stephane
• 2021/01/06 [Rdkit-discuss] RWMol, ROMol, and static casting Jason Biggs
• 2020/12/29 Re: [Rdkit-discuss] Simple question about double bond stereo in molblock output Adelene LAI
• 2020/12/27 [Rdkit-discuss] Converting smiles to molecule Da'Adoosh Binyamin
• 2020/12/22 Re: [Rdkit-discuss] Problems with conda intall on Google Colab (2) kishikir369
• 2020/12/22 Re: [Rdkit-discuss] Problems with conda intall on Google Colab (2) Jan Halborg Jensen
• 2020/12/22 Re: [Rdkit-discuss] Problems with conda intall on Google Colab (2) Fuji, Hideyoshi
• 2020/12/22 [Rdkit-discuss] Problems with conda intall on Google Colab (2) kishikir369
• 2020/12/22 [Rdkit-discuss] A question regarding double bonds and reading molblocks James Davidson
• 2020/12/22 [Rdkit-discuss] Simple question about double bond stereo in molblock output James Davidson
• 2020/12/20 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
• 2020/12/19 Re: [Rdkit-discuss] Problems with conda install on Google Colab Jan Halborg Jensen
• 2020/12/19 Re: [Rdkit-discuss] Using FindMCS and CalcRMS to calculate RMS between docked poses of a set of similar molecules Omar H94
• 2020/12/18 [Rdkit-discuss] Using FindMCS and CalcRMS to calculate RMS between docked poses of a set of similar molecules Parks, Jerry M. via Rdkit-discuss
• 2020/12/14 Re: [Rdkit-discuss] Problems with conda install on Google Colab Matthew Swain via Rdkit-discuss
• 2020/12/14 [Rdkit-discuss] Problems with conda install on Google Colab Jan Halborg Jensen
• 2020/12/09 Re: [Rdkit-discuss] reading in PDB file with altloc B Susan Leung
• 2020/12/09 Re: [Rdkit-discuss] reading in PDB file with altloc B Paolo Tosco
• 2020/12/09 [Rdkit-discuss] reading in PDB file with altloc B Susan Leung
• 2020/12/09 Re: [Rdkit-discuss] How many bonds of a Type in a molecule Jan Halborg Jensen
• 2020/12/08 Re: [Rdkit-discuss] How many bonds of a Type in a molecule Francois Berenger
• 2020/12/08 [Rdkit-discuss] How many bonds of a Type in a molecule José Emilio Sánchez Aparicio
• 2020/12/04 Re: [Rdkit-discuss] canonicalization of two aromatic molecules returning two different forms (kekule and aromatic) Alexis Parenty
• 2020/12/04 Re: [Rdkit-discuss] canonicalization of two aromatic molecules returning two different forms (kekule and aromatic) Paolo Tosco
• 2020/12/04 Re: [Rdkit-discuss] canonicalization of two aromatic molecules returning two different forms (kekule and aromatic) Alexis Parenty
• 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 Gustavo Seabra

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