#author("2016-09-04T14:08:29+00:00","default:ohue","ohue") #author("2016-09-04T14:10:00+00:00","default:ohue","ohue") [[PDB toolbox]] *PDBのchain名を変える [#l3291a6d] その名の通り.chain名を揃えたいときなどに使う. change_chainname.py #!/usr/bin/python import re import sys if (len(sys.argv) != 4): print 'Usage: # python %s [pdbfile] [target chain name] [new chain name]' % sys.argv[0] quit() id = sys.argv[1][0:4] fp = open(sys.argv[1]) pdb = fp.read() fp.close() pdb = pdb.rstrip("\n") pdb = pdb.split("\n") fc = open(sys.argv[1], "w") for ll in pdb: l = ll if l[0:4] != 'ATOM' and l[0:6] != 'HETATM': continue if l[17:20] == 'HOH': continue if l[21] != sys.argv[2]: fc.write(l + "\n") continue fc.write(l[:21] + sys.argv[3] + l[22:] + "\n") fc.close() ***使い方 [#o4c06086] python change_chainname.py 対象のPDB 対象のチェイン名 変更後のチェイン名 python change_chainname.py 1CGI.pdb E K (1CGI.pdbのチェインEの名前をKに変更する)