File: README

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rdkit 201809.1%2Bdfsg-6
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  • sloc: cpp: 230,509; python: 70,501; java: 6,329; ansic: 5,427; sql: 1,899; yacc: 1,739; lex: 1,243; makefile: 445; xml: 229; fortran: 183; sh: 123; cs: 93
file content (9 lines) | stat: -rw-r--r-- 312 bytes parent folder | download | duplicates (8) 
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Source of data:

1) bzr.sdf and bzr.smi : compounds from the publication:
"Spline-Fitting with a Genetic Algorithm: A Method for Developing
Classification Structure-Activity Relationships" J.J. Sutherland,
L.A. O'Brien, D.F. Weaver JCICS:43 1906-15 (2003).

2) pubchem.200.sdf : 200 arbitrary pubchem compounds