* Count chiral atoms just counts tetrahedral atoms.
* Put an actual check in.
* Randomly fix some unconnected warnings.
* Curb my enthusiasm for std::cmp_less.
* Trigger Build
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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
* Add Double Cubic Lattice Volume (DCLV).
Method to compute the solvent accessible surface area and volume, van der Waals volume, compactness and packing density of a protein. Implemented from: Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander and Michael Scharf, "The Double Cubic Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies", Journal of Computational Chemistry, Vol. 16, No. 3, pp. 273-284, 1995.
* refactor
* DCLV is no longer a configuration option
* add to the docs
* standalone test has been removed
* reduce use of pointers as args
* DCLV to catch_tests
* update python wrapper
* add copyright statements
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Co-authored-by: greg landrum <greg.landrum@gmail.com>
