R11301/onepass.pymaster
R11301/onepass.py
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
23da2886dc0f | matt | Memory improvements; readded taking molecules multiple times. | Nov 20 2021 | |||
3ae7e7d2c4ca | matt | Added weak connectivity conditions on fragments of molecule taken. Issues… | Nov 19 2021 | |||
3d34d30e4e22 | matt | Removed partial target matching; added parameter for size of molecule fragment | Nov 16 2021 | |||
1463d851f136 | matt | Improved output runtime; now prints old positions (indices+1) before… | Nov 12 2021 | |||
cad06c9aec83 | matt | Modifed preprocessing to remove hydrogens; various changes on onepass (i forgot… | Nov 11 2021 | |||
bd45bf0be154 | matt | Merge branch 'master' of https://c4science.ch/diffusion/11301/molekuehl | Nov 10 2021 | |||
51ebee2f6454 | matt | Enhanced output; fixed size constraints. | Nov 10 2021 | |||
aacc423084e7 | puckvg | adding xyz files for targets and database to look | Nov 10 2021 | |||
6b022f2e9bb6 | matt | Allow partial molecule with threshold; force portion of target to be assigned… | Nov 9 2021 | |||
ee3c54d0dd06 | matt | First sketch of preprocessing; allowed taking molecules multiple times | Nov 9 2021 | |||
a440a7a3f8b0 | matt | Added output for stored solutions; time and gap limits. | Nov 8 2021 | |||
d457ff7a09fe | matt | Few changes to improve running time | Nov 5 2021 | |||
d3cf1ed4215f | matt | Code refactoring | Nov 4 2021 | |||
2870d9c1d762 | matt | New file aiming for one-pass algorithm based on gurobi.py. | Nov 3 2021 |
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