unixjunkie / hts_shrink

Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets

hts_shrink

Distance-Based Boolean Applicability Domain for Classification of High Throughput Screening Data

Reference implementation of the Distance-Based Boolean Applicability Domain.

For more information, and if you use the software, please cite:

"A Distance-Based Boolean Applicability Domain for Classification of High Throughput Screening Data". Francois Berenger and Yoshihiro Yamanishi. Journal of Chemical Information and Modeling: https://pubs.acs.org/doi/10.1021/acs.jcim.8b00499

To install the software

opam update
opam install hts_shrink

To test the software

./test.sh

For an example, plese look into test.sh.

hts_shrink's Issues

make new release

minor version increment -> v2.1.0
because of new --large option in hts_shrink_dbbad

support --NxCV and --train only with -p default to 0.8

new release in opam

after the new molenc is accepted

opam-bundle

If users have problems installing via opam, create an opam-bundle
then edit a release with it

the encoder should be parallelized

but this is not trivial

maybe we should drop supporting Todai's format for GTMs

release new version in opam

outdated test.sh

put the logo in the README