Diffusion MOLEKUEHL (master) History

R11301/onepass.py
master3e70f256a0f52547226a164…

Nov 16 2021

add adjacency matrices and functional group information
3e70f256a0f5
·puckvg on Nov 16 2021, 16:11.

Nov 12 2021

Improved output runtime; now prints old positions (indices+1) before…
1463d851f136
·matt on Nov 12 2021, 13:37.

Nov 11 2021

Modifed preprocessing to remove hydrogens; various changes on onepass (i forgot…
cad06c9aec83
·matt on Nov 11 2021, 16:28.

Nov 10 2021

Merge branch 'master' of https://c4science.ch/diffusion/11301/molekuehl
bd45bf0be154
·matt on Nov 10 2021, 14:48.
Enhanced output; fixed size constraints.
51ebee2f6454
·matt on Nov 10 2021, 14:42.
adding xyz files for targets and database to look
aacc423084e7
·puckvg on Nov 10 2021, 12:08.

Nov 9 2021

Allow partial molecule with threshold; force portion of target to be assigned…
6b022f2e9bb6
·matt on Nov 9 2021, 16:22.
First sketch of preprocessing; allowed taking molecules multiple times
ee3c54d0dd06
·matt on Nov 9 2021, 14:45.

Nov 8 2021

Added output for stored solutions; time and gap limits.
a440a7a3f8b0
·matt on Nov 8 2021, 16:51.

Nov 5 2021

Few changes to improve running time
d457ff7a09fe
·matt on Nov 5 2021, 19:19.

Nov 4 2021

Code refactoring
d3cf1ed4215f
·matt on Nov 4 2021, 14:12.

Nov 3 2021

New file aiming for one-pass algorithm based on gurobi.py.
2870d9c1d762
·matt on Nov 3 2021, 17:43.