Commits

Author Commit Message Labels Comments Date
Andrew Dalke
resync with desktop
Andrew Dalke
Oops! Need to break ties for the largest atom size using largest bond size, and vice versa
Andrew Dalke
handled case if there are no molecules
Andrew Dalke
Benchmark results for MoSS on random pairs
Andrew Dalke
Preliminary support for MoSS and associated benchmarks
Andrew Dalke
Added information about the new threshold option.
Andrew Dalke
Added tests for a larger, real-world test set
Andrew Dalke
Changed the version number to 1.1
Andrew Dalke
Test cases for the threshold test code.
Andrew Dalke
Added test case to ignore structures which aren't part of the match threshold
Andrew Dalke
Support fragment output even during threshold code. In that case, skip those input records.
Andrew Dalke
Escaped the '%' which was in the help string. It's now '%%'
Andrew Dalke
Correctly handle min_num_atoms rejection. Previous it wasn't working if the number of atoms in the enumerated fragment was larger than the min size. This could return a small match. If that happens, reject it.
Andrew Dalke
Add test cases for the new threshold option
Andrew Dalke
The bond counts need to use all of the structures, not just the first.
Andrew Dalke
Fixed various cases on how thresholds interact with stop heuristics.
Andrew Dalke
fixed bug; off by one error on when to stop for the threshold
Andrew Dalke
got the VerboseCachingTargetsMatcher to handle the new threshold option.
Andrew Dalke
When debugging bad code, it's sometimes useful to see the output.
Andrew Dalke
extra diagnostics because I had a failing case and I wanted to see why
Andrew Dalke
Implemented threshold support. Find the largest common substructure which is in at least --threshold (between 0.0 and 1.0, inclusive) of the inputs. No matter what, the found structure will be common to at least two structures.
Andrew Dalke
Forced explicit hydrogens to be [#1]
dalke
Added tag fmcs-1.0 for changeset fdab4803403e
dalke
merged with laptop
Tags
fmcs-1.0
Andrew Dalke
Changed the version to "1.0"
Andrew Dalke
Some data from ZINC
Andrew Dalke
oops! Had the wrong version number.
Andrew Dalke
Test to ensure that the FastFindRings is done for fragment-sdf output
dalke
Changes to tests cases because I'm no longer using canonical SMARTS
Andrew Dalke
Included the isotopes/atom class options
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