Releases: josan82/chimera_p4
Bug solved in Donor Vectors calculation
Bug solved in Donor Vectors calculation
A Bug in a concrete case of Donor Vector calculations has been solved
Bug solved in open3align GUI
When an alignment is performed trough the gui with a reference molecule, an error was raised due to the change made in release 0.2.2. This bug has been solved in this release, and now the GUI works correctly with alignments with/without a reference molecule.
Bug solved in gui open3align
When an alignment is performed trough the gui without a reference molecule, an error was raised without apparent reason. This bug has been solved in this release.
Choose reference ligand in open3align command line
The reference molecule can be set also using the command line.
Choose reference ligand in open3align
- New option in the gui to chose the reference molecule in open3align has been implemented
- Some bugs in the treatment of rotation/translation of pharmacophoric models have been fixed
Advanced GUI
A window that enables the user to configure some advanced parameters has been activated with the use of button "advanced".
Basic GUI
A GUI with the basic parameters to perform an alignment and a Pharmacophore has been implemented.
Before using it, it is necessary to install the repository: https://github.com/insilichem/libplume with the common code for plume extensions.
The GUI will be placed in Tools->Insilichem->Pharmacophore menu of UCSF Chimera.
Hydrogen management
Some bugs related to the hydrogen management between Chimera and RDKit have been fixed.
The chimera_p4 function removes the Hs from the Chimera molecule before the conversion to RDKit, and after, always the Hs are calculated by RDKit before doing the pharmacophore.
First release
First functional release.
You can use both open3align and p4 commands fully operational, but still in a development stage.