A new module called molecular_systems was created. This module presents different classes that aid with pharmacophore extraction. The following new classes were created: Protein, Ligand, Binding Site, ChemFeat, Topology. The class PlComplex was deleted.
The new class Viewer in the module visualization handles the 3D representation of pharmacophore models and different molecules.
Pharmacophore classes only perform extraction and storing of pharmacophoric points, and no longer perform IO and the representation is handled by the visualization module described previously.
New notebooks were added to the documentation folder.
To dos
[ ] LigandBasedPharmacophores refactorization in progress (currently not working).
Description
A new module called
molecular_systemswas created. This module presents different classes that aid with pharmacophore extraction. The following new classes were created:Protein,Ligand,Binding Site,ChemFeat,Topology. The classPlComplexwas deleted.The new class
Viewerin the modulevisualizationhandles the 3D representation of pharmacophore models and different molecules.Pharmacophore classes only perform extraction and storing of pharmacophoric points, and no longer perform IO and the representation is handled by the visualization module described previously.
New notebooks were added to the documentation folder.
To dos