File: README

package info (click to toggle)
rdkit 202503.6-3
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 222,000 kB
  • sloc: cpp: 411,111; python: 78,482; ansic: 26,181; java: 8,285; javascript: 4,404; sql: 2,393; yacc: 1,626; lex: 1,267; cs: 1,090; makefile: 581; xml: 229; fortran: 183; sh: 121
file content (9 lines) | stat: -rw-r--r-- 312 bytes parent folder | download | duplicates (8) 
1
2
3
4
5
6
7
8
9
 
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