https://downloads.ccdc.cam.ac.uk/documentation/API/installation_notes.html#windows

安装简单流程。

1. 安装python

2. 安装csds

3. 使用pip命令安装csd-python-api.zip

注意事项就是需要先安装微软的vcforpython,以及来自uci的轮子库lxml。

4.  解压csd-python-api.zip，在test文件夹中运行run_tests.bat

----

CCDC 剑桥晶体数据中心   http://www.ccdc.cam.ac.uk/

GOLD 分子对接软件以及 CSDS数据库就出自该中心。

----

CSDS 最近又引入python API, 灵活性得到进一步加强。

```python

#!/python2
#coding: utf-8

import ccdc
from ccdc.search import SubstructureSearch, SMARTSSubstructure
from ccdc.descriptors import MolecularDescriptors as MD, GeometricDescriptors as GD
#create fragment
#       ccdc.search.SMARTSSubstructure
XBD_sub=ccdc.search.SMARTSSubstructure('FC')  #index is 0
XBA_sub=ccdc.search.SMARTSSubstructure('N')   #index is 0

#load fragment
XB_search_engine=ccdc.search.SubstructureSearch()
XBDid=XB_search_engine.add_substructure(XBD_sub)
XBAid=XB_search_engine.add_substructure(XBA_sub)

#set bond length and angle
#1.36  1.45
#XB_search_engine.add_distance_constraint('DIST2',XBDid,0,XBDid,1,(0,1.36),type='Intramolecular')
#3.02  3.22
XB_search_engine.add_distance_constraint('DIST1',XBDid,0,XBAid,0,(0,3.02),type='Intermolecular')
XB_search_engine.add_angle_constraint('ANG1',XBDid,1,XBDid,0,XBAid,0,(140.0,180.0))


#test search mode



#no errors// not disordered //R factor less than 0.1
XB_search_engine.settings.no_disorder='all'
XB_search_engine.settings.no_errors=True
XB_search_engine.settings.max_r_factor = 0.1


print "start searching"
#searching   set small database
XBhits=XB_search_engine.search(max_hits_per_structure=1)
print "len XB",len(XBhits)
#output
outf=open('outf.txt','w')
for obj in XBhits:
   '''
   '''
   #refcode DIST0  DIST1 ANG1 N_atomtype Rfactor  Atom1id  Atom2id  Atom3id
   bond_len=MD.atom_distance(obj.match_atoms()[0],obj.match_atoms()[1])
   elements=[    obj.identifier  ,bond_len,obj.constraints['DIST1'],   obj.constraints['ANG1'],obj.match_atoms()[2].sybyl_type,    obj.entry.r_factor]
   line='    '.join(map(str,elements))+"n"
   print line,
   outf.write(line)

```

搜索相互作用详细信息

query1.py.txt

----------------

linux 下安装python

$ tar zxvf Python-2.7.9.tgz $ cd Python-2.7.9 $ ./configure --prefix=/home/my/python2.7 --enable-unicode=ucs4 $ make $ make install

安装好了以后添加到path中，同时修改别名python27，避免冲突。

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