Commits

Show all
Author Commit Message Labels Comments Date
dalke
'valence' option isn't well-enough tested; it's it useful?
dalke
atom indices tag is no longer required for complete-sdf output, but
dalke
improved the English
dalke
Added --version
dalke
Removed "ignore aromaticity" options because it doesn't work.
dalke
Added tag fmcs-1.0b2 for changeset 8fbeea079fa9
dalke
Added an option to match the valences
Tags
fmcs-1.0b2
dalke
Better error reporting.
dalke
Fixed bug in how I generated the bond closure symbol when there
dalke
Strange. My "slow" test is no longer slow.
dalke
renamed "indicies" to the correct "indices"
dalke
Wrong argument order. Now fixed.
dalke
Changed to version 1.0b2
dalke
User-defined atom classes, via an SD tag.
dalke
more cleanups because of small errors found during manual testing.
dalke
All sorts of information about using the benchmark program
dalke
Added help strings. Changed the Indigo options from "fold_hydrogens" to "fold-hydrogens"
dalke
Legal issues; added license notice
dalke
Program I used to normalize the structures for the ChEMBL-based benchmarks
dalke
How I made the ChEMBL benchmarks.
dalke
chmod +x and add /usr/bin/env python so this can run on the command-line.
dalke
Whoo-hoo! I've got benchmarks and timings!
dalke
Smoothed out a couple of edges found during actual use.
dalke
Various restructurings to add progress/verbose information
dalke
Process the ChEMBL-13 data set to make the input files used for
dalke
Added a "subset" option to make a new structure file based on the subset
dalke
Fixed code so it handles .gz filenames. Fixed error handling reporting.
dalke
Ooops. Never supported the --num-tests option. Had hard-coded "at most 10"
dalke
Keep track of the total atom/bond match sizes
dalke
Change the name to 'timestamp'
  1. Prev
  2. Next