February 2001 1.0.1, 1.0.2
This fixes several minor bugs and adds solubility prediction and tabulated
output.
New Features:
- Solubility prediction based on fitting to XlogP-like atom types.
- Table based output of filtering data
December 2000 1.0
This initial version of filter is based on OELib. It is distinct from previous
non-commercial versions of filter in that it encorporates XLogP and PSA,
provides extensive default filters and uses physical properties in addition to
functional groups.
New Features:
- OpenEye's general version of XlogP.
- Approximate polar surface area.
- Filtering based on physical properties including: molecular weight, ring
size and number, allowed elements rotatable bonds, hydrogen-bond donors and
acceptors, formal charges and chromophores.
- Filter based on function groups including: acid halide, aldehyde, alkyl
halide, anhydride, azide, azo, di-peptide, long chains, michael-acceptors,
beta-halo-carbonyl, nitro, peroxide, phosphonic acid, sulfonic acid,
triphenyl-phosphene, epoxide, sulfonyl halide, aziridine, imine, oxalyl, thiol,
urea, aniline, aryl halide, carbamate, ester, ether, hydrazine, hydrazone,
hydroxylamine, nitrile, sufide, sulfone, sulfoxide, thiourea, thioamide
