270 lines
9.6 KiB
Python
270 lines
9.6 KiB
Python
#!/usr/bin/env python
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# -*- encoding: utf-8 -*-
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'''
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@file :pymol_color_plugin.py
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@Description: :pymol配色方案
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@Date :2023/8/29 10:52:25
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@Author :hotwa
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@version :1.0
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'''
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from pymol import cmd
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from pathlib import Path
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from dataclasses import dataclass
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from json import dumps
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from Bio.Data import IUPACData
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from Bio.SeqUtils import seq3
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from collections import defaultdict
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STANDARD_AMINO_ACIDS_1 = set(IUPACData.protein_letters)
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STANDARD_AMINO_ACIDS_3 = set([seq3(i).upper() for i in STANDARD_AMINO_ACIDS_1])
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def bejson(d:dict(help='need to beauty json')) -> dict:
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return dumps(d,indent=4,ensure_ascii=False)
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@dataclass
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class pymolbase():
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file: Path
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def __post_init__(self):
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cmd.reinitialize('everything')
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cmd.load(filename=self.file.as_posix())
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PDBs = cmd.get_names()
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if len(PDBs) == 1:
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PDB = PDBs[0]
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else:
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raise ValueError(f'this pdb have more than one object! PDBs:{PDBs}')
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self.CAindex = cmd.identify(f"{PDB} and name CA") # get CA index
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self.pdbstrList = [cmd.get_pdbstr("%s and id %s" % (PDB, CAid)).splitlines() for CAid in CAindex]
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self.ProtChainResiList = [[PDB, i[0][21], i[0][22:26].strip()] for i in pdbstrList] # get pdb chain line string
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resn_hetatm = self.get_resn('hetatm')
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def mutate(self, site:str, chain:str, mutation_type: str):
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'''
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mutation_type:ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL
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'''
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for i, j, k in self.ProtChainResiList:
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if int(k) == int(site) and j == str(chain):
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cmd.wizard("mutagenesis")
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cmd.refresh_wizard()
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cmd.get_wizard().set_mode(mutation_type)
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selection = f"/{i}//{j}/{k}"
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cmd.get_wizard().do_select(selection)
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cmd.get_wizard().apply()
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cmd.set_wizard("done")
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def add_polar_hydrogen(self, pymol_obj='sele'):
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'''
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add polar hydrogen
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'''
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cmd.h_add(pymol_obj) # add all hydrogens in this molecular
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cmd.remove(f"{pymol_obj} & hydro & not nbr. (don.|acc.)") # remove no-polar-hydrogen
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def save(self, file_name: Path, selection: str):
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cmd.save(file_name.as_posix(), f"{selection}")
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# def get_resn(self, name:str = 'all'):
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# resn_list = []
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# if name == 'protein':
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# cmd.iterate(f"all and not hetatm", expression=lambda atom: resn_list.append(atom.resn))
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# return tuple(set(resn_list))
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# else:
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# cmd.iterate(selection=name, expression=lambda atom: resn_list.append(atom.resn))
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# return tuple(set(resn_list))
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def get_resn(self, name:str = 'all'): # ! not test
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resn_dict = defaultdict(set)
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def collect_resn(atom):
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category = 'protein' if atom.chain and not atom.hetatm else 'small_molecule'
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resn_dict[category].add(atom.resn)
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cmd.iterate(name, expression=collect_resn)
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protein_resns = resn_dict.get('protein', set())
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small_mol_resns = resn_dict.get('small_molecule', set())
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standard_aa = protein_resns.intersection(STANDARD_AMINO_ACIDS_3)
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non_standard_aa = protein_resns - STANDARD_AMINO_ACIDS_3
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return {
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'small_molecules': list(small_mol_resns),
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'protein_resns': list(protein_resns),
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'standard_aa': list(standard_aa),
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'non_standard_aa': list(non_standard_aa)
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}
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class colorp(pymolbase):
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color1 = (('color1', '[186,182,217]'), 'purple')
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color2 = (('color2', '[233,195,153]'), 'yellow')
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color3 = (('color3', '[43,113,216]'), 'blue-N')
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color4 = (('color4', '[206,155,198]'), 'purple')
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color5 = (('color5', '[251,187,62]'), 'orange')
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color6 = (('color6', '[245,157,158]'), 'red')
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color7 = (('color7', '[133,188,135]'), 'green')
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color8 = (('color8', '[30,230,30]'),'green-CL') # Cl卤素配色
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color9 = (('color9', '[141,215,247]'),'blue-C') # C配色
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color10 = (('color10', '[0,132,55]'),'green-F') # F卤素配色
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grey1 = ('grey1','[224,224,224]')
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colors = (color1, color2, color3, color4, color5, color6, color7, color8, color9, color10)
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def __init__(self, path, id):
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self.id = id.lower()
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cmd.reinitialize()
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p = Path(path)
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if p.is_dir():
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file = p.joinpath(f"{id}.pdb")
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else:
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raise ValueError('path params error')
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cmd.load(file,id)
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def pretty(self):
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cmd.remove('solvent metals') # 移除金属离子和溶剂
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cmd.remove("resn SO4 or resn PO4 or resn CL")
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cmd.pretty(selection=self.id)
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@staticmethod
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def defcolor():
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# 定义常用配色
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color_gennerate = map(lambda x:x[0],colorp.colors)
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list(map(lambda x:cmd.set_color(*x),color_gennerate))
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# 定义灰度配色
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cmd.set_color(*colorp.grey1)
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@staticmethod
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def grey(obj='sele',opt=True):
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colorp.defcolor()
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if opt: method.optimisation() # 优化
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# 对某个对象进行灰化
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cmd.color('grey1',f'{obj}')
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@staticmethod
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def color_mole(obj='hetatm'):
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# color blue,sele in name c*
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colorp.defcolor()
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cmd.color('color9',f'{obj} in name c*')
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cmd.color('color6',f'{obj} in name o*')
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cmd.color('color5',f'{obj} in name s*')
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cmd.color('color3',f'{obj} in name n*')
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cmd.color('color8',f'{obj} in name cl*')
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cmd.color('color10',f'{obj} in name f*')
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@staticmethod
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def pretty(obj = None):
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if not obj: obj = cmd.get_names()[0]
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cmd.remove('solvent metals') # 移除金属离子和溶剂
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cmd.pretty(selection=obj)
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class font():
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font_size = 28 # 单位就是正常的px。你也可以用负值，则单位是Å
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class mole():
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stick_radius=0.10
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class atom():
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size = 0.28
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class method():
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@staticmethod
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def optimisation(selection, grey=True):
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colorp.defcolor()
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if grey: cmd.set('cartoon_color','grey1', selection=selection)
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cmd.set('stick_transparency','0.1', selection=selection)
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cmd.set("ray_shadows","off", selection=selection)
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cmd.set('cartoon_highlight_color', selection=selection)
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cmd.set('cartoon_fancy_helices', selection=selection)
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cmd.set('cartoon_transparency','0.5', selection=selection)
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@staticmethod
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def remove():
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cmd.remove('resn SO4') # SO4 remove
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cmd.remove('solvent metals') # 移除金属离子和溶剂
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def get_resn(name:str = 'all'):
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resn_list = []
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cmd.iterate(selection=name, expression=lambda atom: resn_list.append(atom.resn))
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return tuple(set(resn_list))
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def protgrey(selection='all'):
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method.remove()
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method.optimisation(selection)
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# 观察小分子
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# protgrey()
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# colorp.color_mole('sele')
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# add label
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# label sele, "your label"
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# black background
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# set bg_rgb, [0, 0, 0]
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# define label
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# cmd.get_position("sele")
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# set label_position, [x,y,z]
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# cmd.h_add(pymol_obj) # add all hydrogens in this molecular
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# cmd.remove(f"{pymol_obj} & hydro & not nbr. (don.|acc.)") # remove no-polar-hydrogen
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# cmd.remove(f"sele & hydro") # 移除所有的H
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# cmd.set('cartoon_color','color8', 'obj')
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# cmd.hide("everything", "chain A and resn UHT and alt B") # 小分子隐藏B构象
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# cmd.label("chain A and resn UHT and alt A", "resn") # 添加标签
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#cmd.select('sele', f'resn {resn} and chain {chain}')
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#cmd.center('sele')
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#cmd.orient('sele')
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#obj_name = 'around_and_self'
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# cmd.create(obj_name, f'(resn {resn} and chain {chain}) around {distance}') # 不扩展残基
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# cmd.create(obj_name, f'byres (resn {resn} and chain {chain}) around {distance}') # 扩展残基
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# cmd.create(obj_name, f'(resn {resn} and chain {chain}) around {distance} or (resn {resn} and chain {chain})') # 选择resn的对象和resn对象周围3A的原子
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#cmd.create(obj_name, f'byres (resn {resn} and chain {chain}) around {distance} or (resn {resn} and chain {chain})') # 选择resn的对象和resn对象周围3A的原子扩展至残基的原子
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#cmd.hide('everything', 'all')
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#cmd.show('lines', obj_name)
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# 选择所有核酸（DNA 或 RNA）
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# select nucleic_acids, polymer.nucleic
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# # 选择所有蛋白质
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# select proteins, polymer.protein
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# # 锁定到链
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# select chainA_protein, polymer.protein and chain A
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cmd.extend('colorp',colorp)
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cmd.extend('method',method)
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if __name__ == '__main__':
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PDB = '4i24'
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cmd.reinitialize('everything')
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cmd.fetch('4i24')
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protgrey('4i24')
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colorp.color_mole(obj='hetatm')
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# 设置动画帧数
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# cmd.mset("1 x60 61 x60") # 60帧展示初始结构，第61帧用于突变，再60帧展示突变后结构
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# 保存第1帧
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cmd.scene('frame1', 'store')
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cmd.mview('store', state=1, scene='frame1')
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# 执行残基突变。这里以将位于链A和编号为797的残基突变为ALA为例。
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selection1 = "/4i24//A/797"
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selection2 = "/4i24//A/1C9"
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cmd.select("both_residues", f"{selection1} or {selection2}")
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cmd.orient("both_residues")
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cmd.show('sticks', selection1)
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# 保存第2帧
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cmd.scene('frame60', 'store')
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cmd.mview('store', state=60, scene='frame60')
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# 关闭电影模式
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cmd.mstop() # 停止电影播放
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cmd.mdelete() # 删除所有电影帧
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cmd.wizard("mutagenesis")
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cmd.refresh_wizard()
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cmd.get_wizard().set_mode("GLY")
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cmd.get_wizard().do_select(selection1)
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# 保存第3帧
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cmd.scene('frame120', 'store')
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cmd.mview('store', state=120, scene='frame120')
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cmd.get_wizard().apply()
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cmd.set_wizard()
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# 保存第4帧
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cmd.scene('frame180', 'store')
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cmd.mview('store', state=180, scene='frame180')
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cmd.mpng('frame_prefix_', 1, 4) |