Thread Author Last Post Replies

Script to run a multi-component Hydrogen Bond Propensity calculation

Andrew Maloney [CCDC Staff]
Fri, 01 Nov 2019 15:34:18 GMT
Anonymous
7

Co-crystal design

Luca Iuzzolino
Thu, 22 Oct 2020 11:02:40 GMT
Anonymous
5

Finding distance between two planes

Louise Price
Sun, 18 Oct 2020 06:07:04 GMT
Anonymous
6

Hydrogen Bond Propensity calculations with Python 3

Andrew Maloney [CCDC Staff]
Tue, 21 Jul 2020 19:20:17 GMT
Philip Bransford
13

Convert multiple mol2 files into one concatenated multi-mol2 file

Ioana Sovago [CCDC Staff]
Tue, 14 Jul 2020 13:19:15 GMT
Ioana Sovago [CCDC Staff]
0

BFDH Morphology - different results in Mercury and CSD Python API

Mercury CSD 
Anonymous
Tue, 10 Mar 2020 14:22:24 GMT
Anonymous
0

searching for likely interactions with a fragment

Mercury ConQuest 
Martin Ward
Thu, 30 Jan 2020 10:47:41 GMT
Martin Ward
0

packing similarity output

Pavel Zolotarev
Thu, 16 Jan 2020 10:13:14 GMT
Pavel Zolotarev
3

Topology analysis using the python code

Anonymous
Thu, 30 May 2019 16:19:04 GMT
Andrew Maloney [CCDC Staff]
1

BFDH Morphology

Mercury 
Vijay Srirambhatla
Thu, 25 Apr 2019 14:38:54 GMT
Richard Sykes [CCDC Staff]
4

Script to run a single Hydrogen Bond Propensity calculation

Tue, 04 Dec 2018 12:48:34 GMT
Andrew Maloney [CCDC Staff]
1

Countercation of 1,2-ethylenediamine (H2en) at special position

CSD 
Mao-Long Chen
Thu, 30 Aug 2018 09:15:10 GMT
Seth Wiggin [CCDC Staff]
3

Scripts from Chemistry of Materials perspective for analysis of the CSD MOF subset

Seth Wiggin [CCDC Staff]
Thu, 08 Jun 2017 13:42:54 GMT
Seth Wiggin [CCDC Staff]
2

Packing Similarity Dendrogram

Anthony Reilly
Fri, 09 Dec 2016 11:18:05 GMT
Anthony Reilly
1

Inverting a molecule

Luca Iuzzolino
Thu, 14 Apr 2016 15:37:17 GMT
Luca Iuzzolino
2

Void space in crystal structures

Peter Wood [CCDC Staff]
Wed, 22 Jul 2015 09:47:48 GMT
Peter Wood [CCDC Staff]
5

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