1CHT(1) General Commands Manual CHT(1)
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6 cht - chemtool drawings analyzer
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9 cht [-options] filename.cht
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12 cht is a commandline tool to derive the sum formula and molecular mass
13 of the molecule depicted in a chemtool drawing file. It is also avail‐
14 able from within chemtool to calculate these data for the current
15 structure or a marked fragment of it.
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17 cht currently recognizes the element symbols C, H, O, N, P, S, Si, B,
18 Br, Cl, F, I, Al, As, Ba, Be, Bi, Ca, Cd, Co, Cr, Cs, Cu, Fe, Ga, Ge,
19 In, K, Li, Mg, Mn, Na, Ni, Pb, Rb, Sb, Sc, Se, Sn, Sr, Te, Ti, Tl, V,
20 Zn (that is, all main group elements except the noble gases, and the
21 first row of transition metals) and the abbreviations Ac, Ade, Bn, Bu,
22 iBu, tBu, Bz, BOC, Cyt, CE, DBAM, DMAM, DMTr, Et, Gua, Me, Ms, MOC,
23 MOM, MMTr, Ph, Pr, iPr, Tf, Thy, Tol, Tr, Ts, TBDMS, TBDPS, TMS, TMTr,
24 Ura, Z.
25 It can handle two levels of parentheses; e.g. P[OCH(CH_3)_2]_3.
26 When cht detects any duplicate (overlapping) bonds in the drawing file,
27 it will prepend an exclamation mark to the calculated (and likely
28 wrong) sum formula.
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31 Cht understands the following options.
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33 -h , --help
34 Displays brief help and list of options.
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36 -e , --exact
37 Calculate exact mass for MS.
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39 -v , --verbose
40 Be verbose.
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42 -d , --debug
43 Be extremely verbose.
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46 Cht can misinterpret molecules that contain the 'aromatic ring' symbol,
47 as it uses a fixed search radius to identify the aromatic system that
48 it denotes. It also does not handle the 'partial double bond', so you
49 should avoid these two in drawings that you intend to use with cht.
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51 A label that is offset from the corresponding bond end by more than
52 five pixels is not recognized, so that the default CH2 or CH3 group
53 enters the calculation in its place.
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55 In general, one should check the plausibility of the generated sum for‐
56 mula wherever possible.
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59 chemtool (1).
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62 Radek Liboska
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66 June 17, 2001 CHT(1)