R11301/onepass.pymaster
R11301/onepass.py
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
385c016290e9 | matt | Forgot to fix merge issues. | Jan 10 2022 | |||
932081c4a349 | matt | Merge branch 'master' of https://c4science.ch/diffusion/11301/molekuehl | Jan 10 2022 | |||
93eb3e78a418 | matt | Added support for vector representations of qm7 database. | Jan 10 2022 | |||
7361b4b17ae7 | puckvg | seems ok | Jan 7 2022 | |||
90e3ba17ab56 | puckvg | acm ok? | Jan 7 2022 | |||
1c17dba2d764 | matt | Changed preprocess.py for old qm7 data to have same structure as the new ones. | Jan 6 2022 | |||
9d7adea85e44 | puckvg | fix CM | Jan 4 2022 | |||
16d8a316e929 | puckvg | aCM doesnt work | Dec 21 2021 | |||
d00e36abbefe | matt | Added modifiable constant for fragmentation penalty | Dec 21 2021 | |||
fa27a77d2a83 | matt | Support for 3 new vector representations. Model parameters to avoid getting… | Dec 21 2021 | |||
8e27e829e380 | puckvg | fix merge | Dec 20 2021 | |||
d882c03886a3 | puckvg | update database required change to aqml code | Dec 20 2021 | |||
a3515913792d | matt | Force filling solution pool with best solutions. | Dec 20 2021 | |||
bcbc7a7b5891 | matt | Added SLATM representation support | Dec 15 2021 | |||
5cc7e9b3d9f7 | puckvg | changed database sizes to 7/8/9 max heavy atom fragments respectively | Dec 14 2021 | |||
1a514eeaa66c | matt | Added partial molecule penalty | Dec 6 2021 | |||
a6c6e4a68e80 | matt | fixed objective value | Dec 5 2021 | |||
3005d8c71b0b | matt | Added back molecule duplication - limited to 3 copies for perfomance | Dec 3 2021 | |||
2ae2563a46c3 | matt | Switched to ideal databases. Removed duplicate molecules until objective… | Nov 30 2021 | |||
327fab3e8a81 | puckvg | fixing merge issue | Nov 29 2021 | |||
83ee1e954e70 | puckvg | add optimal databases for each target | Nov 29 2021 | |||
3744c8b0cf63 | matt | Removed (commented) the connectivity conditions that were based on adjacency… | Nov 25 2021 | |||
361d72e931d5 | puckvg | fix sign of constraint in obj | Nov 23 2021 | |||
74a6c6e3bef1 | puckvg | fix merge | Nov 23 2021 | |||
2da90f129e25 | puckvg | update | Nov 23 2021 | |||
b1b6ccce0c15 | matt | Added preprocessing of the connectivity matrices to improve on runtime; various… | Nov 22 2021 | |||
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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