imported overleaf file.

minor changes to 3.2.

Changes on section 3.2: two-step optimization, data split, and less imposing…

Fixed conflict between iopart class and amsmath package. Bibliography is still…

Initial commit

Forgot to fix merge issues.

Added support for vector representations of qm7 database.

Merge branch 'master' of https://c4science.ch/diffusion/11301/molekuehl

Changed preprocess.py for old qm7 data to have same structure as the new ones.

Added modifiable constant for fragmentation penalty

Support for 3 new vector representations. Model parameters to avoid getting…

Force filling solution pool with best solutions.

Added SLATM representation support

Added partial molecule penalty

fixed objective value

Added back molecule duplication - limited to 3 copies for perfomance

Switched to ideal databases. Removed duplicate molecules until objective…

Removed (commented) the connectivity conditions that were based on adjacency…

Added preprocessing of the connectivity matrices to improve on runtime; various…

Memory improvements; readded taking molecules multiple times.

Added weak connectivity conditions on fragments of molecule taken. Issues…

Removed partial target matching; added parameter for size of molecule fragment

Improved output runtime; now prints old positions (indices+1) before…

Modifed preprocessing to remove hydrogens; various changes on onepass (i forgot…

Merge branch 'master' of https://c4science.ch/diffusion/11301/molekuehl

Enhanced output; fixed size constraints.

Allow partial molecule with threshold; force portion of target to be assigned…

First sketch of preprocessing; allowed taking molecules multiple times

Added output for stored solutions; time and gap limits.

Few changes to improve running time

Code refactoring

few fixes

New file aiming for one-pass algorithm based on gurobi.py.

Revert last commit

Actually added size penalty this time

Added penalty on size of molecule (needs later tuning)

Added loop on candidate molecules M to find best objective value

Added timer on definition of each model; need to fix high running time leading…