Changes between dragonX 1.0 and dragonX 1.2

In dragonX 1.2 some bugs have been fixed, thus leading to differences in values of some descriptors.

 

New atom types have been added to the set of atom types recognized by Dragon: Ge, Sb, Bi. Therefore, also molecules containing these atom types can be now correctly processed.

 

Selenium (Se) has been added to the set of heteroatoms, which are allowed to belong to an aromatic cycle. Se is treated as oxygen by the Dragon aromaticity algorithm. For molecules containing aromatic rings including Se, descriptors related to bond multiplicity will give different values. Examples are: nBM, nAB, nDB, ARR, Ui.

 

Errors have been fixed in the PSA algorithm with regards to the recognition of S and P atom types; therefore, for molecules containing S and P, values of TPSA(Tot) could be different.