rdkit-discuss@lists.sourceforge.net

0

replies

Using inchikey as entry

started 2017-08-02 22:56:39 UTC

2017-08-02 22:56:39 UTC

Kazmierczak Stéphane

0

replies

Nuget C# Prerelease

started 2017-08-02 22:35:16 UTC

2017-08-02 22:35:16 UTC

Brian Kelley

3

replies

position restraints on all atoms

started 2017-07-25 01:45:19 UTC

2017-07-26 09:58:23 UTC

Francois BERENGER

2

replies

Need help with B&W SVG

started 2017-07-25 15:15:20 UTC

2017-07-25 21:04:30 UTC

Greg Landrum

0

replies

Contrib code license

started 2017-07-24 18:27:04 UTC

2017-07-24 18:27:04 UTC

Paul Emsley

2

replies

Is python 2.6(.6) still supported?

started 2017-07-20 01:00:59 UTC

2017-07-20 01:16:50 UTC

JP

2

replies

Mapping of atom numbering, naming and coordinates for different conformers

started 2017-07-18 17:31:44 UTC

2017-07-18 20:14:41 UTC

Max Pillong

1

reply

Chem.MolToSmarts(mol) out put

started 2017-07-14 13:59:36 UTC

2017-07-14 16:41:12 UTC

杨弘宾

3

replies

3d descriptors generation

started 2017-07-13 22:19:12 UTC

2017-07-14 05:31:30 UTC

Abhik Seal

10

replies

Valance Error on Aromatic N atoms.

started 2017-07-10 23:37:26 UTC

2017-07-13 08:23:06 UTC

Greg Landrum

0

replies

Peter S. Shenkin and Leila Tai Shenkin have moved!

started 2017-07-10 11:38:10 UTC

2017-07-10 11:38:10 UTC

Peter S. Shenkin

0

replies

Back When Gas Was 30¢ A Gallon

started 2017-07-10 10:33:14 UTC

2017-07-10 10:33:14 UTC

Peter S. Shenkin

1

reply

RDKit Patch Release: 2017.03.3

started 2017-07-08 09:28:31 UTC

2017-07-08 09:35:42 UTC

Greg Landrum

2

replies

Molecule Editting in RDKit

started 2017-07-04 20:18:39 UTC

2017-07-06 11:14:43 UTC

Malitha Kabir

6

replies

rdkit&pillow

started 2017-07-05 01:15:58 UTC

2017-07-05 13:20:19 UTC

Axel Pahl

1

reply

Sanitize Error

started 2017-07-01 20:19:46 UTC

2017-07-02 02:40:45 UTC

Andrew Dalke

3

replies

Jupyter Could not find environment: my-rdkit-env

started 2017-06-29 18:22:04 UTC

2017-06-29 19:30:30 UTC

Germano Massullo

3

replies

How to get a list of available properties from SD file

started 2017-06-27 14:26:15 UTC

2017-06-27 15:05:47 UTC

Malitha Kabir

1

reply

Delete several Atoms

started 2017-06-25 22:16:32 UTC

2017-06-25 22:22:06 UTC

Brian Kelley

1

reply

I set up a rdkit-users-jp

started 2017-06-23 10:04:49 UTC

2017-06-23 12:52:24 UTC

Greg Landrum

3

replies

RMSD value between two non-covalent molecular complexes

started 2017-06-21 18:47:55 UTC

2017-06-23 04:41:12 UTC

Francois BERENGER

8

replies

RDKit Compile Issue

started 2017-06-21 23:17:57 UTC

2017-06-22 19:54:25 UTC

Dimitri Maziuk

8

replies

Installation woes: Ubuntu 16.04, Boost 1.61, and RDKit not living so peacefully together after all ...

started 2017-06-16 16:08:30 UTC

2017-06-22 15:14:35 UTC

JP

3

replies

setting valence of choice to S and P atoms in rdkit

started 2017-06-20 19:37:15 UTC

2017-06-21 23:30:05 UTC

Janusz Petkowski

2

replies

Definition of HBA differs from pipeline pilot

started 2017-06-20 20:52:48 UTC

2017-06-21 20:27:39 UTC

Hongbin Yang

1

reply

Reverse scale of svg coordinates to atom coordinates

started 2017-06-21 20:18:39 UTC

2017-06-21 20:23:45 UTC

Hongbin Yang

5

replies

ipywidgets & py3Dmol

started 2017-06-20 10:48:29 UTC

2017-06-20 15:55:26 UTC

Malitha Kabir

2

replies

Announce: RDKit for Excel.

started 2017-06-18 23:06:46 UTC

2017-06-19 22:43:04 UTC

Jan Holst Jensen

4

replies

The RDKit and Python3

started 2017-06-17 15:25:25 UTC

2017-06-19 21:49:31 UTC

Greg Landrum

1

reply

difference in VdW radii between Open Babel 2.3.2 and rdkit 201503

started 2017-06-19 10:49:30 UTC

2017-06-19 18:14:41 UTC

Greg Landrum