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Source: pdb2pqr
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Section: non-free/science
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Priority: optional
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Maintainer: Steffen Moeller <moeller@debian.org>
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Build-Depends: debhelper (>= 5.0.38), python-central (>= 0.5.6), cdbs (>= 0.4.49), python-all-dev (>= 2.3.5-11), swig
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Standards-Version: 3.7.3
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XS-Python-Version: current
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Homepage: http://pdb2pqr.sourceforge.net
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Package: pdb2pqr
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XB-Python-Version: ${python:Versions}
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Architecture: any
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Depends: ${shlibs:Depends}, ${misc:Depends}, ${python:Depends}
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Description: Preparation of protein structures for electrostatics calculations
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PDB2PQR is a Python software package that automates many of the common
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tasks of preparing structures for continuum electrostatics calculations,
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providing a platform-independent utility for converting protein files
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in PDB format to PQR format. These tasks include:
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* Adding a limited number of missing heavy atoms to biomolecular structures
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* Determining side-chain pKas
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* Placing missing hydrogens
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* Optimizing the protein for favorable hydrogen bonding
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* Assigning charge and radius parameters from a variety of force fields
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