rdkit-discuss

[Rdkit-discuss] Registration for the 2026 RDKit UGM is now open

Tue, 14 Apr 2026 11:07:59 GMT

2026/04/14 -- Andrew Dalke

[Rdkit-discuss] ANN: chemfp 5.1

Thu, 02 Apr 2026 16:04:45 GMT

2026/04/02 -- Andrew Dalke

[Rdkit-discuss] change in 2024.09.4 which affects rdMHFPFingerprint

Thu, 19 Feb 2026 15:49:19 GMT

2026/02/19 -- Andrew Dalke

Re: [Rdkit-discuss] RDKit fingerprint numBitsPerFeature

Wed, 28 Jan 2026 11:55:17 GMT

2026/01/28 -- Andrew Dalke

Re: [Rdkit-discuss] RDKit fingerprint numBitsPerFeature

Tue, 27 Jan 2026 21:13:54 GMT

2026/01/27 -- Nils Weskamp

[Rdkit-discuss] RDKit fingerprint numBitsPerFeature

Tue, 27 Jan 2026 12:14:51 GMT

2026/01/27 -- Andrew Dalke

Re: [Rdkit-discuss] 9th Advanced In Silico Drug Design Workshop in Olomouc

Fri, 31 Oct 2025 21:06:45 GMT

2025/10/31 -- Pavel Polishchuk

[Rdkit-discuss] 9th Advanced In Silico Drug Design Workshop in Olomouc

Fri, 31 Oct 2025 14:36:50 GMT

2025/10/31 -- Pavel Polishchuk

[Rdkit-discuss] ANN: chemfp 5.0

Wed, 24 Sep 2025 14:07:47 GMT

2025/09/24 -- Andrew Dalke

[Rdkit-discuss] Cookbook Contribution: Batch Fetch from PubChem + RDKit Visualization

Sat, 20 Sep 2025 15:39:05 GMT

2025/09/20 -- ang Ho

[Rdkit-discuss] history of RDKit's count Tanimoto

Thu, 04 Sep 2025 16:51:04 GMT

2025/09/04 -- Andrew Dalke

[Rdkit-discuss] novel fingerprint count simulation evalutation

Fri, 22 Aug 2025 16:19:01 GMT

2025/08/22 -- Andrew Dalke

[Rdkit-discuss] 2D Coordinates for RNA

Wed, 13 Aug 2025 09:40:59 GMT

2025/08/13 -- thomas.fox--- via Rdkit-discuss

[Rdkit-discuss] [Postdoc opportunity] ARISE2 postdoctoral fellowship call

Tue, 29 Jul 2025 07:32:04 GMT

2025/07/29 -- Noel O'Boyle

Re: [Rdkit-discuss] canonical fragment SMILES

Fri, 28 Mar 2025 08:01:03 GMT

2025/03/28 -- Pavel Polishchuk

Re: [Rdkit-discuss] canonical fragment SMILES

Thu, 27 Mar 2025 23:13:44 GMT

2025/03/27 -- Wim Dehaen

[Rdkit-discuss] talus - tools to make SMARTS-based fingerprint generators

Mon, 04 Nov 2024 16:39:38 GMT

2024/11/04 -- Andrew Dalke

[Rdkit-discuss] Standardizer.standardize() == rdMolStandardize.???

Fri, 27 Sep 2024 07:13:35 GMT

2024/09/27 -- mlists

[Rdkit-discuss] Survey on data formats [responses welcome]

Wed, 18 Sep 2024 17:38:38 GMT

2024/09/18 -- ddooss

Re: [Rdkit-discuss] Impose conformation of molecule substructure?

Thu, 12 Sep 2024 18:17:16 GMT

2024/09/12 -- Manish Sud

Re: [Rdkit-discuss] Impose conformation of molecule substructure?

Thu, 12 Sep 2024 17:29:50 GMT

2024/09/12 -- Kurt Thorn

Re: [Rdkit-discuss] Impose conformation of molecule substructure?

Thu, 12 Sep 2024 16:44:30 GMT

2024/09/12 -- Stephen Roughley via Rdkit-discuss

[Rdkit-discuss] Impose conformation of molecule substructure?

Thu, 12 Sep 2024 16:13:48 GMT

2024/09/12 -- Kurt Thorn

Re: [Rdkit-discuss] Question about source code to do energy minimization with UFF or MMFF94 force field

Wed, 11 Sep 2024 12:50:57 GMT

2024/09/11 -- Andrew Dalke

[Rdkit-discuss] Question about source code to do energy minimization with UFF or MMFF94 force field

Wed, 11 Sep 2024 09:16:25 GMT

2024/09/11 -- Srdjan Pusara

[Rdkit-discuss] Python RDkit job in the UK

Wed, 28 Aug 2024 13:59:09 GMT

2024/08/28 -- Joe Bradley via Rdkit-discuss

Re: [Rdkit-discuss] Atom aromatic, but not in a ring

Tue, 27 Aug 2024 13:59:04 GMT

2024/08/27 -- Andrew Dalke

Re: [Rdkit-discuss] Atom aromatic, but not in a ring

Tue, 27 Aug 2024 13:28:55 GMT

2024/08/27 -- Noel O'Boyle

[Rdkit-discuss] Atom aromatic, but not in a ring

Tue, 27 Aug 2024 12:47:39 GMT

2024/08/27 -- Ingvar Lagerstedt

[Rdkit-discuss] Python job at Scripps Research

Thu, 22 Aug 2024 19:18:30 GMT

2024/08/22 -- Diogo Martins

[Rdkit-discuss] ANN: chemfp 4.2

Mon, 05 Aug 2024 08:38:05 GMT

2024/08/05 -- Andrew Dalke

Re: [Rdkit-discuss] Header files dropped from 2024.03.5 conda package of rdkit

Tue, 30 Jul 2024 15:02:40 GMT

2024/07/30 -- Ingvar Lagerstedt

[Rdkit-discuss] Header files dropped from 2024.03.5 conda package of rdkit

Tue, 30 Jul 2024 14:23:51 GMT

2024/07/30 -- Ingvar Lagerstedt

Re: [Rdkit-discuss] Chirality labels for fingerprints

Fri, 26 Jul 2024 15:09:38 GMT

2024/07/26 -- Greg Landrum

[Rdkit-discuss] Chirality labels for fingerprints

Thu, 25 Jul 2024 18:03:08 GMT

2024/07/25 -- J Sousa

Re: [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct()

Tue, 02 Jul 2024 15:58:59 GMT

2024/07/02 -- Ernst-Georg Schmid

Re: [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct()

Thu, 27 Jun 2024 09:29:49 GMT

2024/06/27 -- Noel O'Boyle

Re: [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct()

Thu, 27 Jun 2024 09:06:05 GMT

2024/06/27 -- Wim Dehaen

[Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct()

Thu, 27 Jun 2024 08:56:03 GMT

2024/06/27 -- pgchem pgchem

[Rdkit-discuss] Chemical Biology Team Leader - EMBL-EBI (Cambrdige, UK)

Mon, 24 Jun 2024 08:41:37 GMT

2024/06/24 -- Eloy Félix

Re: [Rdkit-discuss] Compiling RDkit 2023 gives MD5 issues

Tue, 14 May 2024 15:10:55 GMT

2024/05/14 -- James Wallace

Re: [Rdkit-discuss] Compiling RDkit 2023 gives MD5 issues

Tue, 14 May 2024 14:25:21 GMT

2024/05/14 -- Greg Landrum

[Rdkit-discuss] Compiling RDkit 2023 gives MD5 issues

Tue, 14 May 2024 11:04:10 GMT

2024/05/14 -- James Wallace

Re: [Rdkit-discuss] sampling of ring conformation for docking

Mon, 13 May 2024 21:28:09 GMT

2024/05/13 -- He, Amy via Rdkit-discuss

[Rdkit-discuss] sampling of ring conformation for docking

Mon, 13 May 2024 08:45:00 GMT

2024/05/13 -- Pavel Polishchuk

Re: [Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study

Thu, 02 May 2024 08:20:35 GMT

2024/05/02 -- Ariadna Llop Peiró

Re: [Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study

Tue, 30 Apr 2024 21:12:34 GMT

2024/04/30 -- Andrew Dalke

Re: [Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study

Tue, 23 Apr 2024 14:22:38 GMT

2024/04/23 -- Greg Landrum

[Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study

Tue, 23 Apr 2024 14:09:54 GMT

2024/04/23 -- Ariadna Llop Peiró

[Rdkit-discuss] specifying cis/trans in reactions‏

Wed, 27 Mar 2024 10:30:12 GMT

2024/03/27 -- מיכל רוט

Re: [Rdkit-discuss] Strange behaviour for GetSubstructMatches with dative bonds

Wed, 20 Mar 2024 16:38:11 GMT

2024/03/20 -- Greg Landrum

[Rdkit-discuss] Strange behaviour for GetSubstructMatches with dative bonds

Wed, 20 Mar 2024 14:30:29 GMT

2024/03/20 -- Jan Halborg Jensen

Re: [Rdkit-discuss] Bug in ResonanceMolSupplier?

Tue, 19 Mar 2024 11:18:43 GMT

2024/03/19 -- Paolo Tosco

[Rdkit-discuss] Bug in ResonanceMolSupplier?

Tue, 19 Mar 2024 10:20:45 GMT

2024/03/19 -- Jan Halborg Jensen

[Rdkit-discuss] MCS question

Wed, 13 Mar 2024 13:29:06 GMT

2024/03/13 -- 王昊

[Rdkit-discuss] Registration for the 2024 RDKit UGM is now open

Wed, 13 Mar 2024 05:26:08 GMT

2024/03/13 -- Greg Landrum

[Rdkit-discuss] Legend for reaction components

Fri, 23 Feb 2024 09:52:34 GMT

2024/02/23 -- Ádám Baróthi

Re: [Rdkit-discuss] Pandas to Excel

Thu, 22 Feb 2024 11:43:53 GMT

2024/02/22 -- Chris Swain via Rdkit-discuss

Re: [Rdkit-discuss] Pandas to Excel

Thu, 22 Feb 2024 10:50:11 GMT

2024/02/22 -- Taka Seri

[Rdkit-discuss] Pandas to Excel

Thu, 22 Feb 2024 10:19:55 GMT

2024/02/22 -- Chris Swain via Rdkit-discuss

[Rdkit-discuss] [MSc] [PhD] [Post-Doc] Computational Chemistry Research Group.

Sun, 18 Feb 2024 12:12:58 GMT

2024/02/18 -- Eduardo Mayo

[Rdkit-discuss] Reaction SMILES to MRV or RXN format

Wed, 14 Feb 2024 14:13:44 GMT

2024/02/14 -- Santiago Fraga via Rdkit-discuss

Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D

Wed, 07 Feb 2024 05:45:01 GMT

2024/02/07 -- Greg Landrum

Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D

Tue, 06 Feb 2024 20:07:35 GMT

2024/02/06 -- He, Amy

Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D

Tue, 06 Feb 2024 11:46:25 GMT

2024/02/06 -- Greg Landrum

Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D

Tue, 06 Feb 2024 08:42:45 GMT

2024/02/06 -- Emre Apaydın

Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers

Mon, 05 Feb 2024 22:21:47 GMT

2024/02/05 -- Lewis Martin

Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers

Mon, 05 Feb 2024 20:25:14 GMT

2024/02/05 -- Diogo Martins

Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers

Mon, 05 Feb 2024 19:38:30 GMT

2024/02/05 -- Lewis Martin

Re: [Rdkit-discuss] One tautomer not included in list of enumerated tautomers

Mon, 05 Feb 2024 10:54:48 GMT

2024/02/05 -- Wim Dehaen

[Rdkit-discuss] One tautomer not included in list of enumerated tautomers

Mon, 05 Feb 2024 02:26:14 GMT

2024/02/05 -- Lewis Martin

Re: [Rdkit-discuss] Redirect error messages to a file in Python?

Sun, 04 Feb 2024 17:04:45 GMT

2024/02/04 -- David Cosgrove

Re: [Rdkit-discuss] Redirect error messages to a file in Python?

Thu, 01 Feb 2024 22:12:51 GMT

2024/02/01 -- Joel Duerksen

[Rdkit-discuss] Redirect error messages to a file in Python?

Thu, 01 Feb 2024 17:50:48 GMT

2024/02/01 -- David Cosgrove

Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question

Wed, 31 Jan 2024 15:19:57 GMT

2024/01/31 -- Tomkinson, Nicholas

Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question

Wed, 31 Jan 2024 14:50:55 GMT

2024/01/31 -- Greg Landrum

Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question

Wed, 31 Jan 2024 14:28:33 GMT

2024/01/31 -- Giovanni Tricarico

Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question

Wed, 31 Jan 2024 13:55:11 GMT

2024/01/31 -- Tomkinson, Nicholas

Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question

Wed, 31 Jan 2024 13:47:41 GMT

2024/01/31 -- Greg Landrum

Re: [Rdkit-discuss] V2000 to V3000 enhanced stereo question

Wed, 31 Jan 2024 12:05:24 GMT

2024/01/31 -- Tomkinson, Nicholas

[Rdkit-discuss] V2000 to V3000 enhanced stereo question

Tue, 30 Jan 2024 16:46:51 GMT

2024/01/30 -- Tomkinson, Nicholas

Re: [Rdkit-discuss] Ligand conversion problem from 2D to 3D

Wed, 10 Jan 2024 23:36:58 GMT

2024/01/10 -- He, Amy

[Rdkit-discuss] Ligand conversion problem from 2D to 3D

Wed, 10 Jan 2024 13:48:55 GMT

2024/01/10 -- Emre Apaydın

[Rdkit-discuss] mmpdb 3.1

Wed, 10 Jan 2024 10:38:52 GMT

2024/01/10 -- Andrew Dalke

[Rdkit-discuss] Replace matched patterns with wildcards

Thu, 21 Dec 2023 17:58:27 GMT

2023/12/21 -- Marawan Hussien via Rdkit-discuss

Re: [Rdkit-discuss] toxprint -- CSRML

Tue, 19 Dec 2023 03:39:56 GMT

2023/12/19 -- Greg Landrum

[Rdkit-discuss] toxprint -- CSRML

Tue, 19 Dec 2023 03:19:48 GMT

2023/12/19 -- Marawan Hussien via Rdkit-discuss

Re: [Rdkit-discuss] SDMolSupplier warning 2023.9.2

Thu, 14 Dec 2023 03:43:28 GMT

2023/12/14 -- Mandar Kulkarni

Re: [Rdkit-discuss] Request for Assistance: Understanding InChI to Mol Conversion Issue in RDKit

Wed, 13 Dec 2023 07:23:50 GMT

2023/12/13 -- Jan Holst Jensen

Re: [Rdkit-discuss] SDMolSupplier warning 2023.9.2

Wed, 13 Dec 2023 07:23:24 GMT

2023/12/13 -- Jan Holst Jensen

Re: [Rdkit-discuss] SDMolSupplier warning 2023.9.2

Wed, 13 Dec 2023 05:57:29 GMT

2023/12/13 -- Andrew Dalke

[Rdkit-discuss] SDMolSupplier warning 2023.9.2

Wed, 13 Dec 2023 02:42:46 GMT

2023/12/13 -- Mandar Kulkarni

Re: [Rdkit-discuss] Request for Assistance: Understanding InChI to Mol Conversion Issue in RDKit

Tue, 12 Dec 2023 07:01:48 GMT

2023/12/12 -- S Joshua Swamidass

[Rdkit-discuss] Save the Date! 2024 RDKit UGM

Sun, 10 Dec 2023 06:39:41 GMT

2023/12/10 -- Greg Landrum

[Rdkit-discuss] Request for Assistance: Understanding InChI to Mol Conversion Issue in RDKit

Wed, 29 Nov 2023 01:35:48 GMT

2023/11/29 -- 李大舟

Re: [Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur

Mon, 20 Nov 2023 05:25:23 GMT

2023/11/20 -- Ling Chan

Re: [Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur

Sat, 18 Nov 2023 20:14:14 GMT

2023/11/18 -- Christian Meyenburg

[Rdkit-discuss] problem with MolToSmiles with 6-valenced sulfur

Fri, 17 Nov 2023 17:43:38 GMT

2023/11/17 -- Ling Chan

[Rdkit-discuss] [Open position] Cheminformatician at Sosei Heptares, Cambridge, UK

Fri, 10 Nov 2023 10:08:19 GMT

2023/11/10 -- Noel O'Boyle

Re: [Rdkit-discuss] Aromatic atoms

Sun, 05 Nov 2023 10:51:38 GMT

2023/11/05 -- Chris Swain via Rdkit-discuss