The data of release 1 and release 2.0 are largely different. The most important
points are as follows.
- Better 2D-3D converter
The second change is the 2D-3D converters. The programs of CONCORD standalone
was used in the release 2.0 (The programs of CONCORD sketch and MOE were used
in the release1). The two programs were the best performance to convert structures
among all methods we tested.
- Confirmed 3D structures about chirality
During 2D-3D conversion, many structures developed by several programs were changed
about chirality. Thus, we have determined how to confirm conservation of chiralities.
In the release 2.0, we use InChI and canonical SMILES to determination. These two
programs were the best choice to be identified canonicalized compound structure among
all methods we tested. This check had been performed by strings of unique SMILES by
SYBYLTM and aRSChirality by MOETM
in the release 1.
- Increased descriptor numbers
In this version, the descriptors were calculated by MOETM.
The package can calculate many descriptors. Some descritors in the previous version
were substituted, such as CLogP (to logP(o/w) and SlogP) and CMR (to SMR).
- Visible 3D-structures from also Macintosh computer
In the previous version, MDL Chime was used to visualize 3D structures. In this
version, we adopt Jmol to be able to see the structures from any kinds of computers.
- Probably different 3D-structures
Because of change of the conversion methods, resulted 3D-structures may be different
even if the same 3DMET ID. In the release 2.0, 3DMET recorded only the structures