Implementation and availability

The interactive web interface has been designed with a variety of query options and has made the search efficient by incorporating auto-complete dropdown boxes and graphical toolsto draw molecules.

The interactive web interface has been created using PHP, with jQuery (https://jquery.com/) and a Bootstrap (https://getbootstrap.com) template.

The templateis fully responsive and is optimized for mobile devices. The collection and curation of data has been achieved using locally developed PHP scripts.

The relational database has been created using MySQL(https://www.mysql.com/) and consists of 40 tables with many relationships between them. It has been developed to improve information-retrieval time. During data generation, a lot of statistical information is stored in some ad hoc tables to speed up the loading of web pages.

We give the following details on data generated, analysing

about 376 000 CIFs:

  • ~54 million bond angle values,
  • ~26 million bond distance values,
  • ~5 million bond-torsion values,
  • ~ 1 million atom types.

The proposed database will be updated at regular intervals. All software/library names and versions used by the current version (3 October 2017) of OChemDB follow:

  • EXPOversion:EXPO2014
  • COD svn revision: 206841
  • jQuery version: 1.12.4
  • jQuery DataTable version: 1.10.12
  • Bootstrap version: 3.3.6
  • Jmol version: 14.6.4_2016.11.05
  • JSME version:JSME-2017-02-26
  • Highcharts version: 5.0.7
  • Open Babel version: 2.3.2
  • CDK Depict version: 0.3

OChemDb is free for academic use and is available at http://www.ba.ic.cnr.it/ochemdb/ after registration.OChemDb is easy to use and only requires a web browser and an internet connection. Every device (mobile or desktop) and every operating system is able to use OChemDb by accessing its web page.

Versions of all software used by OChemDb are madeavailable by clicking on ’About’ on the sidebar of the portal

Altomare, A., Corriero, N., Cuocci, C., Falcicchio, A., Moliterni, A., Rizzi, R.
OChemDb: the free on-line Open Chemistry Database portal for searching and analysing crystal structure information, J. Appl. Cryst. (2018). 51, 1229-1236.