A major refactorization of the library. Pharmacophores are now divided into two classes: LiganBasedPharmacophore and StructureBasedPharmacophore. The latter supports pharmacophores from molecular dynamics simulations and from a single crystal structure, Dynophore class was merged into this. Also, the virtual screening module is now handled by a single class.
A lot of files and folders were reorganized. Tests were moved to a folder outside the openpharmacophore folder. Some of the functions inside the visualization and utils folders were moved to the pharmacophore module. Unused and very large data files were removed.
The new code is thoroughly tested and coverage was increased significantly. Unit test run much faster.
Some of the untested code from previous version was removed as it was not functioning properly namely, the pubchem and chembl modules which will be added again in the future.
Description
A major refactorization of the library. Pharmacophores are now divided into two classes:
LiganBasedPharmacophoreandStructureBasedPharmacophore. The latter supports pharmacophores from molecular dynamics simulations and from a single crystal structure,Dynophoreclass was merged into this. Also, the virtual screening module is now handled by a single class.A lot of files and folders were reorganized. Tests were moved to a folder outside the openpharmacophore folder. Some of the functions inside the visualization and utils folders were moved to the pharmacophore module. Unused and very large data files were removed.
The new code is thoroughly tested and coverage was increased significantly. Unit test run much faster.
Some of the untested code from previous version was removed as it was not functioning properly namely, the pubchem and chembl modules which will be added again in the future.
Todos
Status