Hi
I’m looking at the —filter option and as I read the docs the available
descriptors are and I’ve added, in brackets, a comment/question/guess about
options for filtering based on the descriptors. Does anyone know if these are
described in detail anywhere, otherwise I guess I’ll be spending a while wit
trial and error.
obabel -L descriptors
abonds Number of aromatic bonds (integer,>, <, =)
atoms Number of atoms (integer,>, <, =)
bonds Number of bonds (integer,>, <, =)
cansmi Canonical SMILES (is this for SMARTS matching? include/exclude?)
cansmiNS Canonical SMILES without isotopes or stereo
dbonds Number of double bonds (integer,>, <, =)
formula Chemical formula (not sure how to filter)
HBA1 Number of Hydrogen Bond Acceptors 1 (JoelLib) (integer,>, <, =)
HBA2 Number of Hydrogen Bond Acceptors 2 (JoelLib) (integer,>, <, =) what is
the difference to above?
HBD Number of Hydrogen Bond Donors (JoelLib) (integer,>, <, =)
InChI IUPAC InChI identifier (matches or is this a text string comparison?)
InChIKey InChIKey (matches, or is this a text string comparison?)
L5 Lipinski Rule of Five (how is this implemented? According to Lipinski you
can violate one property?)
logP octanol/water partition coefficient (float,>, <, =)
MP Melting point (is this a calculated property?)
MR molar refractivity (float ,>, <, =)
MW Molecular Weight filter (float ,>, <, =)
nF Number of Fluorine Atoms (Integer ,>, <, =, only Fluorine, or does it
work with other elements eg nCl, nPo)
rotors Rotatable bonds filter Is this a totable bond count?
s SMARTS filter (how is this a descriptor of a molecule?)
sbonds Number of single bonds (integer ,>, <, =)
smarts SMARTS filter (is this different to above?)
tbonds Number of triple bonds (integer ,>, <, =)
title For comparing a molecule's title (exact text match, case sensitive,
can use wild cards)
TPSA topological polar surface area (float ,>, <, =)
Cheers,
Chris
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
