Software Available

The software packages currently developed at IC are:

  • Sir: a widely used package for the solution and refinement of macro and small  molecules using either X-ray or electron diffraction single-crystal data.
  • EXPO2014/EXPO2013: an integrated package for the indexation of a powder diffraction pattern, the extraction of integrated intensities, the space group determination, the crystal structure solution via Direct Methods and/or by a direct-space approach, and the structure refinement by the Rietveld technique.
  • QualX2.0/QualX: a computer program for phase identification using powder diffraction data.
  • Quanto: a Rietveld program for quantitative phase analysis of polycrystalline mixtures from powder diffraction data.
  • SunBIM: a suite of programs for the supra- and sub-molecular X-ray imaging of nano and bio materials with SAXS, WAXS, GISAXS and GIWAXS techniques
  • RootProf: An interactive, general purpose tool for processing unidimensional profiles with specific applications to X-ray diffraction measurements
  • OChemdb: an on-line portal, using an appropriately designed database of already solved crystal structures, for searching and analysing crystal-chemical information of organic, metal-organic and inorganic structures, and providing statistics on desired bond distances, bond angles, torsion angles, and space groups.
  • DelaDrug: A Deep Learning Algorithm for automated Design of Drug-like Analogues
  • CrystalMELA: a new crystallographic machine learning platform for crystal system determination
  • ALPACA: A machine Learning Platform for Affinity and selectivity profiling of CAnnabinoids receptors modulators
  • AMALPHI: AMALPHI: A MAchine Learning platform for predicting drug-induced PHospholIpidosis
  • DeLa-Self:DeLA-DrugSelf is designed to generate new drug molecules. It uses a special code named SELFIES to represent molecules

The software is free for academic and non-profit research institutions, while it requires the payment of a license fee to commercial users.

To download the software packages, academic and no-profit users must first register to the web site, choosing the software packages of their interest and accepting all the terms and conditions of the on-line Academic License Agreement. After completing the registration, users will receive a confirmation e-mail and will be allowed tologin to download the selected packages.

Registered users can download freely the previous versions of our packages (such as Sir97, Sir2004,EXPO2013 and QualX) for non-commercial use from the Old Software section of the web site.

Commercial users must fill the Order Form and send it by email or fax to our office, together with a signed copy of the Commercial License Agreement.

The license covers the use of all the requested programs under all the supported operating systems for an unlimited time on an unlimited number of computers.