openbabel-discuss@lists.sourceforge.net

0

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[Open Babel] a problem when using openbabel-2.4.1 to get MACCS

started 2017-05-14 21:20:47 UTC

2017-05-14 21:20:47 UTC

Yang, Dong

4

replies

[Open Babel] having trouble generating .png picture in c++

started 2017-05-12 03:43:56 UTC

2017-05-12 23:01:33 UTC

xh s

2

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[Open Babel] conversion AddOption doesn't work

started 2017-05-05 22:42:40 UTC

2017-05-08 17:12:47 UTC

Fredrik Wallner

4

replies

[Open Babel] How to run readstring in pybel?

started 2017-05-08 06:07:58 UTC

2017-05-08 07:47:39 UTC

Peng Yu

0

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[Open Babel] [OpenBabel-scripting] Help needed with OpenBabel in python3

started 2017-05-07 05:56:25 UTC

2017-05-07 05:56:25 UTC

Geoffrey Hutchison

1

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[Open Babel] broken link

started 2017-05-02 19:14:05 UTC

2017-05-02 19:28:33 UTC

Andrew Dalke

7

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[Open Babel] Problem with gcc5 and above

started 2017-04-22 17:49:06 UTC

2017-04-28 12:02:22 UTC

Nicolas Cheron

1

reply

[Open Babel] Maximum size of files

started 2017-04-27 15:55:09 UTC

2017-04-27 22:16:30 UTC

Noel O'Boyle

1

reply

[Open Babel] change charge of a atom in a OBMol

started 2017-04-26 02:26:07 UTC

2017-04-27 20:34:14 UTC

Noel O'Boyle

1

reply

[Open Babel] Including molecular charge when converting xyz to SMILES

started 2017-04-20 23:02:54 UTC

2017-04-21 21:17:59 UTC

Geoffrey Hutchison

1

reply

[Open Babel] Calculating Fingerprints

started 2017-04-16 19:17:23 UTC

2017-04-18 12:36:55 UTC

Pascal Muller

1

reply

[Open Babel] Calculating fingerprints of a list of SMILES

started 2017-04-16 01:24:53 UTC

2017-04-16 01:48:38 UTC

Andrew Dalke

1

reply

[Open Babel] About pybel module installation

started 2017-04-06 04:23:42 UTC

2017-04-09 14:41:46 UTC

Maciek Wójcikowski

1

reply

[Open Babel] (no subject)

started 2017-04-01 00:16:42 UTC

2017-04-02 15:56:03 UTC

Noel O'Boyle

5

replies

[Open Babel] how to use the new ECFP<n> fingerprints?

started 2017-03-29 08:53:16 UTC

2017-03-30 17:21:20 UTC

Andrew Dalke

1

reply

[Open Babel] Does openbabel (python wrapper) affect cairo and ruin it ?

started 2017-03-29 18:46:40 UTC

2017-03-29 19:27:32 UTC

Noel O'Boyle

2

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[Open Babel] how to add matrix3x3 data to OBAtom

started 2017-03-16 02:25:28 UTC

2017-03-26 18:51:53 UTC

shabdaclinic

2

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[Open Babel] Positive values of Energy (python)

started 2017-03-06 20:26:10 UTC

2017-03-26 18:51:53 UTC

homeopathynews

4

replies

[Open Babel] Openbabel to work with optimize command in pymol

started 2017-03-03 23:25:09 UTC

2017-03-26 18:51:53 UTC

supremepack

3

replies

[Open Babel] Conversion : CML to SDF

started 2017-03-01 16:40:20 UTC

2017-03-26 18:51:53 UTC

design

3

replies

[Open Babel] SMARTS search query

started 2017-03-07 15:52:45 UTC

2017-03-24 10:41:38 UTC

teamouting

3

replies

[Open Babel] wrong

started 2017-03-21 17:55:11 UTC

2017-03-23 14:41:27 UTC

Noel O'Boyle

0

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[Open Babel] error message in the installation test

started 2017-03-17 16:25:32 UTC

2017-03-17 16:25:32 UTC

Cecile Valsecchi

1

reply

[Open Babel] problem with open babel install

started 2017-03-11 10:07:16 UTC

2017-03-11 20:46:14 UTC

David Hall

3

replies

[Open Babel] Using pybel.readstring() and using pybel in Python 2.7

started 2017-03-09 19:29:27 UTC

2017-03-09 22:03:09 UTC

Fredrik Wallner

0

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[Open Babel] Use openbabel conformer search in python

started 2017-03-06 11:59:57 UTC

2017-03-06 11:59:57 UTC

i4hashmi

5

replies

[Open Babel] open babel source installation - issues

started 2017-02-28 22:30:13 UTC

2017-03-04 19:26:59 UTC

Karim Rafie (PG Research)

1

reply

[Open Babel] Conformational search

started 2017-02-28 10:11:44 UTC

2017-02-28 16:10:33 UTC

Rafel Israels

3

replies

[Open Babel] determine in code the pdb atom name of an OBAtom

started 2017-02-25 04:14:59 UTC

2017-02-25 04:28:23 UTC

John Baxter

1

reply

[Open Babel] question regarding smiles string

started 2017-02-24 19:42:04 UTC

2017-02-24 21:08:21 UTC

Pascal Muller