示例#1
0
import pytraj as pt

pdb = pt.load_pdb_rcsb("1l2y")
bf = pt.bfactors(pdb, '@CA')
print(bf)
示例#2
0
import pytraj as pt

pdb = pt.load_pdb_rcsb("1l2y")
print(pdb)

h = pt.search_hbonds(pdb)
print(h)
print(h.donor_acceptor)
print('total solute hbonds: ', h.data['total_solute_hbonds'])
示例#3
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#!/usr/bin/env python

import pytraj as pt

pt.load_pdb_rcsb('3p4d').save('3p4d.pdb')
示例#4
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#!/usr/bin/env python

import pytraj as pt
pt.set_error_silent(True)

for pdbidb in '3P4A   3P4B   3P4C   3P4D'.split():
    t = pt.load_pdb_rcsb(pdbidb)
    print(pdbidb, ': ', set(res.name.rstrip() for res in t.top.residues))
示例#5
0
import pytraj as pt

pdb = pt.load_pdb_rcsb('1l2y')
print(pdb)