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440936a8

Commit 440936a8 authored 7 years ago by Studer Gabriel

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Add solvent accessibility calculations - the DSSP style

parent 9b06c02a

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Changes 5

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modules/mol/alg/doc/molalg.rst 35 additions, 8 deletions

modules/mol/alg/doc/molalg.rst
modules/mol/alg/pymod/export_accessibility.cc 16 additions, 6 deletions

modules/mol/alg/pymod/export_accessibility.cc
modules/mol/alg/src/accessibility.cc 270 additions, 65 deletions

modules/mol/alg/src/accessibility.cc
modules/mol/alg/src/accessibility.hh 45 additions, 9 deletions

modules/mol/alg/src/accessibility.hh
modules/mol/alg/tests/test_accessibility.py 46 additions, 6 deletions

modules/mol/alg/tests/test_accessibility.py

with 412 additions and 94 deletions

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