****** * Added the new ``optional.core.anchor`` and ``optional.ligand.anchor`` options, which are respectively aliases for the old ``optional.core.dummy`` and ``optional.ligand.functional_groups`` options. * Added a new H3O+ .coskf file. * Added a new template for LogP calculations. * Enabled tests for Windows. * Fixed a recent readthedocs failure.
0.9.9
***** * Improve the conformations of ringed systems; ring-substituents are now treated as fragments.
0.9.8
***** * For some reason the matplotlib logger is going bananas; its level has been changed from DEBUG (default) to INFO in order to silence it.
0.9.7
***** * Update the documentation for https://github.com/nlesc-nano/data-CAT/pull/38. * Relax the pandas version requirement.
0.9.6
***** * Updated the documentation for https://github.com/nlesc-nano/data-CAT/pull/25.
0.9.5
***** * Fixed a bug where rdkit molecules were not properly converted into numpy arrays. * Only perform `optional.ligand.optimize.job2` if the preceding UFF optimization finishes without crashing. * Remove a ligand if its optimization fails (_i.e._ an exception is raised). * Fixed an issue where ligand anchoring groups could not be explicitly specified (`docs <https://cat.readthedocs.io/en/latest/3_input_core_ligand.html#indices>`_). * Improved the conformations of ligands with tri- and penta-valent pnictogen anchors.