dkoes / asacalc

Solvent accessible surface area of PDB files

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This is a simple little program that uses Shake-Rupley and OpenBabel to calculate the solvent accessible surface area of a molecule.

It only works for PDBs and takes a file as its only argument or reads from stdin. The SASA is output in the occupancy field. The total is provided as a comment at the end.

If you give it something that isn't a PDB, bad things will probably happen.

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Solvent accessible surface area of PDB files

License:MIT License


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