Tuesday, April 08, 2008

New release of Mychem

The version 0.5.5 of Mychem has been released on 2008-04-08. The main changes are:

  • New functions:

    • strip_salts

    • molecule_to_canonical_smiles

    • is_2D

    • is_3D

    • is_chiral

    • number_of_rings

    • number_of_acceptors

    • number_of_donors

    • molpsa

    • molmr

    • mollogp

  • Bug fixes

  • Updated documentation

The Tanimoto function has been enhanced by two methods. The first was to store the
fingerprint as binary string. The second was to implement directly the tanimoto algorithm. Now, the Tanimoto coefficient computation of more than 70.000 entries takes less than 0.4 second on my laptop.

At least, a short article has been published about Pgchem and Mychem on Alchem.org.