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@dkoes dkoes released this 18 Dec 19:52
· 33 commits to master since this release

Implementation of easy covalent docking. Can specify SMARTs pattern for ligand atom and chain:resid:atomname for the receptor atom and docking will only explore conformations where these atoms form a covalent bond. OpenBabel bonding heuristics are used to determine the initial atom placement, but can be overridden by explicitly specifying ligand coordinates. The geometry of the covalent complex can be optional optimized with UFF.

Various bug fixes and updates to the build system.