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molecule-generator-collection / ChemTSv2

Refined and extended version of ChemTS
https://molecule-generator-collection.github.io/ChemTSv2
MIT License
85 stars 19 forks source link

fix the bug for select the best inter score #12

Closed biao-ma closed 2 years ago

biao-ma commented 2 years ago

The score selected from v.energies()[0][1] is not the best inter score in following case. Vina Docking energies: [[ -8.342 -14.885 -2.249 5.852 -2.939] [ -8.301 -14.027 -3.035 5.823 -2.939] [ -8.269 -15.634 -1.375 5.801 -2.939] [ -8.045 -14.486 -2.14 5.643 -2.939] [ -8.017 -14.95 -1.629 5.624 -2.939] [ -8. -14.185 -2.365 5.612 -2.939] [ -7.972 -14.718 -1.786 5.593 -2.939] [ -7.937 -16.562 0.119 5.568 -2.939] [ -7.931 -14.501 -1.932 5.564 -2.939]]

The min_inter_score: -16.562, best mode is 8.

sishida21 commented 2 years ago

@biao-ma, Thank you very much for the pull request. It seems that only this commit (f9a5ff91a33aba8c0bbd1c31b0b631c6aaf08085) is enough if you modify the latest version. Please re-create a pull request with the minimum commit and confirm if your commit does not conflict with the latest branch. Thank you for your cooperation.