Chemical Descriptors Library: Nails synopsis
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Nails synopsis
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+ ----- Nails v.1.0 ----- +
+ don't send junk to the pipeline! +
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+ usage: +
+ nails [options] < infile > outfile +
+ options: +
+ -i [j,n,m,s] : input format +
+ -o [j,n,m,s] : output format +
+ -c : print cats vector +
+ -f : print fingerprints vector +
+ -d (t,c,b) : descriptors: [t]opo,[b]cut +
+ [c]onstitutional, char[g]e,+
+ [a]utocorrelations, Def:all+
+ -s [filename] : search substructures +
+ -r : reverse match for the sss +
+ -a : all substructs from [filena+
+ me] must be present +
+ -m [b,c,a,n] : mapping type +
+ -y : add implicit hydrog +
+ -x : print desc, fing & cats +
+ -h : display this help +
+ +
+ + mapping types supported: +
+ [b]ond type, [c]hirality, [a]ll, [n]on +
+ +
+ + formats: +
+ [j]uice, [n]ail, [m]ol, [s]mile +
+ default: smile +
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+ VJS +
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Copyright © Vladimir Sykora & Cyprotex Ltd 2006