eLxr packages [ bianca ]
[ 原始碼： pdb2pqr ]
套件：python3-pdb2pqr（3.6.1+dfsg-1）
Preparation of protein structures for electrostatics calculations
PDB2PQR is a Python software package that automates many of the common tasks of preparing structures for continuum electrostatics calculations. It thus provides a platform-independent utility for converting protein files in PDB format to PQR format. These tasks include:
* Adding a limited number of missing heavy atoms to biomolecular structures * Determining side-chain pKas * Placing missing hydrogens * Optimizing the protein for favorable hydrogen bonding * Assigning charge and radius parameters from a variety of force fields
其他與 python3-pdb2pqr 有關的套件
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
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- dep: python3-docutils
- text processing system for reStructuredText (implemented in Python 3)
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- dep: python3-numpy
- Python library for numerical computations (Python 3)
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- dep: python3-pdbx
- utilities for PDBx/mmCIF storage model (Python 3)
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- dep: python3-propka
- heuristic pKa calculations with ligands (Python 3)
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- dep: python3-requests
- elegant and simple HTTP library for Python3, built for human beings