cht1

Usage

Overview

cht is a commandline tool to derive the sum formula and molecular mass of the molecule depicted in a chemtool drawing file. It is also available from within chemtool to calculate these data for the current structure or a marked fragment of it.

cht currently recognizes the element symbols C, H, O, N, P, S, Si, B, Br, Cl, F, I, Al, As, Ba, Be, Bi, Ca, Cd, Co, Cr, Cs, Cu, Fe, Ga, Ge, In, K, Li, Mg, Mn, Na, Ni, Pb, Rb, Sb, Sc, Se, Sn, Sr, Te, Ti, Tl, V, Zn (that is, all main group elements except the noble gases, and the first row of transition metals) and the abbreviations Ac, Ade, Bn, Bu, iBu, tBu, Bz, BOC, Cyt, CE, DBAM, DMAM, DMTr, Et, Gua, Me, Ms, MOC, MOM, MMTr, Ph, Pr, iPr, Tf, Thy, Tol, Tr, Ts, TBDMS, TBDPS, TMS, TMTr, Ura, Z.

It can handle two levels of parentheses; e.g. P[OCH(CH_3)_2]_3.

When cht detects any duplicate (overlapping) bonds in the drawing file, it will prepend an exclamation mark to the calculated (and likely wrong) sum formula.

Options

cht understands the following options:

-h, --help

Displays brief help and list of options.

-e, --exact

Calculate exact mass for MS.

-v, --verbose

Be verbose.

-d, --debug

Be extremely verbose.