rdkit-discuss@lists.sourceforge.net

2

replies

SMILES, explicit H and chirality

started 2017-06-19 13:59:49 UTC

2017-06-19 14:38:07 UTC

Jean-Marc Nuzillard

2

replies

Canonical order in SMILES

started 2017-06-17 17:42:27 UTC

2017-06-18 16:36:16 UTC

Jean-Marc Nuzillard

5

replies

atom indexes and order of atoms in the input file

started 2017-06-15 11:52:02 UTC

2017-06-15 23:31:46 UTC

Dimitri Maziuk

2

replies

a 2D to 3D (smi to sdf) conformer generator python script using rdkit

started 2017-06-14 12:27:09 UTC

2017-06-15 12:47:15 UTC

Francois BERENGER

3

replies

AllChem.GetConformerRMSD: this is not RMSD between two conformers but an upper bound of it

started 2017-06-15 09:30:48 UTC

2017-06-15 12:12:17 UTC

Brian Kelley

1

reply

how to append conformer number to molecule name in SDF output file?

started 2017-06-14 08:00:45 UTC

2017-06-15 11:44:55 UTC

Greg Landrum

13

replies

Clustering

started 2017-06-04 12:08:04 UTC

2017-06-15 04:01:10 UTC

Andrew Dalke

0

replies

starting 3D structures in conformer generation

started 2017-06-13 20:26:54 UTC

2017-06-13 20:26:54 UTC

gosia olejniczak

4

replies

UGM 2017 details

started 2017-06-12 17:23:27 UTC

2017-06-13 19:37:02 UTC

Colin Bournez

1

reply

Conformational search not "converging" to low energy conformation

started 2017-06-12 23:23:08 UTC

2017-06-13 03:23:58 UTC

Brian Kelley

10

replies

Memory issue when storing more than 300K mol in a list

started 2017-06-05 01:25:28 UTC

2017-06-10 21:02:06 UTC

Dimitri Maziuk

1

reply

Rdkit-discuss Digest, Vol 116, Issue 14

started 2017-06-06 17:38:01 UTC

2017-06-07 16:36:02 UTC

Popov, Maxim (Ext)

2

replies

RDkit Molecule Fragmenter

started 2017-06-06 16:43:08 UTC

2017-06-06 23:02:04 UTC

Jan Halborg Jensen

1

reply

Does rdkit depend on pandas?

started 2017-06-06 18:54:48 UTC

2017-06-06 19:44:15 UTC

Brian Kelley

9

replies

RDKit on armv7h

started 2017-06-01 02:08:52 UTC

2017-06-04 18:17:29 UTC

Maciek Wójcikowski

8

replies

RDKit-fingerprints set all bits for complex molecules?

started 2017-06-01 19:28:40 UTC

2017-06-02 12:47:25 UTC

Nils Weskamp

1

reply

format.py in Pandas 0.20.1 Has Moved

started 2017-06-02 04:20:56 UTC

2017-06-02 10:06:31 UTC

Greg Landrum

5

replies

Using RDKit in PyCharm and Anaconda on Windows

started 2017-05-31 07:44:21 UTC

2017-06-01 18:42:24 UTC

Richard West

2

replies

ReplaceSubstructs changes chirality

started 2017-05-31 07:44:18 UTC

2017-05-31 12:14:10 UTC

Greg Landrum

1

reply

RemoveHs and [H][*:1] mol

started 2017-05-30 18:52:30 UTC

2017-05-31 11:49:49 UTC

Greg Landrum

2

replies

Redundant hydrogen atoms

started 2017-05-27 05:49:00 UTC

2017-05-28 12:21:12 UTC

Pavel Polishchuk

2

replies

canonical smiles for fragments with map numbers

started 2017-05-27 17:36:47 UTC

2017-05-27 18:35:34 UTC

Pavel Polishchuk

3

replies

Depicting reactions to the same quality as molecules

started 2017-05-19 21:48:24 UTC

2017-05-27 06:36:59 UTC

Greg Landrum

2

replies

origin of GetO3A?

started 2017-05-25 14:25:36 UTC

2017-05-27 05:47:28 UTC

Paolo Tosco

2

replies

Non-standard Heavy Atoms and CHemFP Fingerprints

started 2017-05-20 00:59:53 UTC

2017-05-27 02:01:54 UTC

Markus Heller

2

replies

shape descriptor expressed as array of numbers

started 2017-05-19 15:40:03 UTC

2017-05-20 17:23:55 UTC

Thomas Evangelidis

4

replies

Fast similarity search

started 2017-05-19 02:15:08 UTC

2017-05-19 21:47:36 UTC

Tim Dudgeon

2

replies

How to transform SMARTS of aromatic structures so that their aromatic atoms could be any?

started 2017-05-19 14:52:46 UTC

2017-05-19 18:07:55 UTC

Alexis Parenty

1

reply

MaxMinPicker Bug

started 2017-05-18 23:59:04 UTC

2017-05-19 09:25:18 UTC

Greg Landrum

4

replies

How to match any halogen of a structure with any halogen of a substructure?

started 2017-05-17 16:55:47 UTC

2017-05-18 12:57:26 UTC

Alexis Parenty