PyRod v0.7.5

This release fixes two errors that can show up in certain cases in feature and library generation. Also, more alternative residues are supported for ARG, ASP, GLU and Lys. Python 3.8 is now suggested as default, since this improves behaviour of multiprocessing for trajectories with a lot of frames.

PyRod v0.7.4

This release fixes an error introduced in PyRod v.0.7.3. This version used to generate double donor and double acceptor features with extremely long hydrogen bonds. Additionally, several options were removed from config files which were irrelevant and confusing for most users.

PyRod v0.7.3

Major clean up of PyRod with improved functionalities.

• more modular and extendable
• support of pdb-like pharmacophore format with directionality in all PyRod components
• improved centroid generation

PyRod v0.7.2

Added centroid feature allowing to screen protein conformations with a pharmacophore.

PyRod v0.7.1

Major makeover including new topology handling and dmif excess.

PyRod v0.7.0

Novel config file system makes PyRod easier to handle.

PyRod v0.6.3

Added t stacking functionality. Faster dmif calculation by using math module instead of numpy for several functions.

PyRod v0.6.2

Added distance dependency for aromatic interactions and logging functionality.

PyRod v0.6.1

faster feature generation

PyRod v0.6.0

Added aromatic interactions.