我想使用 Python 从 InChI 创建一个 ChemDraw .cdx 文件。
这answer https://stackoverflow.com/a/51543307/7295599给出了一个解决方案cdx --> InChI
.
下面的最小示例cdx_to_inchi
工作正常,但是
我不知道如何才能得到inchi_to_cdx
上班。
import comtypes.client as w32
def cdx_to_inchi(cdx):
ChemDraw = w32.CreateObject("ChemDraw.Application")
ChemDraw.Visible = False
Compound = ChemDraw.Documents.Open(cdx) # opens existing file
inchi = Compound.Objects.Data("chemical/x-inchi")
print(inchi)
ChemDraw.Quit()
def inchi_to_cdx(inchi):
ChemDraw = w32.CreateObject("ChemDraw.Application")
ChemDraw.Visible = False
Compound = ChemDraw.Documents.Open("Emtpy.cdx") # opens existing file
# ChemDraw.Documents.New("NewFile.cdx") # How to create a new file?
# Compound.Objects.SetData(inchi) # How to paste InChi data?
# ChemDraw.Documents.Save() # How to save?
# ChemDraw.Documents.SaveAs("MyMolecule.cdx") # How to save under different name?
ChemDraw.Quit()
cdx = r'C:\Data\Test.cdx'
inchi = '1S/C6H6/c1-2-4-6-5-3-1/h1-6H'
cdx_to_inchi(cdx)
inchi_to_cdx(inchi)
以下至少是一个可行的解决方案。它基本上是“模仿”人类用户的按键操作。它改编自here http://breathmintsforpenguins.blogspot.com/2014/03/automatingchemdraw-win32-com-scripting.html。缺点是:
- 这似乎是 Windows 特定的
- ChemDraw 必须是活动应用程序,即不能在后台运行
- 额外的延迟会减慢整个过程。几个 10'000 个分子大约需要一天的时间(好吧,比手工更好;-)
这些问题仍然存在:
- 如何使其平台独立?
- 如何让它在后台运行?
- 如何避免额外的延迟,或者延迟多短才能保证其仍然可靠地工作?
Code:
### create a ChemDraw .cdx file from an InChI string
import win32com.client as win32
import win32clipboard
import time
def sleep():
time.sleep(0.5) # wait for 0.5 seconds that script is not too fast for ChemDraw
def sleep_short():
time.sleep(0.25) # wait for 0.25 seconds between key presses
# initialize windows shell (so we can send keyboard commands)
shell = win32.Dispatch("WScript.Shell")
def hit_keys(keys): # function to wait, then send a keypress signal
sleep_short()
shell.SendKeys(keys,1)
# initialize ChemDraw
chemdraw = win32.gencache.EnsureDispatch('ChemDraw.Application') # connect to ChemDraw
chemdraw.Visible = True # window needs to be visible otherwise keypresses will not work
sleep()
doc = chemdraw.Documents.Add() # create a new document
doc.Activate()
sleep()
# ChemDraw must be the active application, so it can receive keyboard commands
shell.AppActivate("ChemDraw Prime") # name of the ChemDraw window bar
sleep()
inchi = 'InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H'
# set clipboard data
win32clipboard.OpenClipboard()
win32clipboard.EmptyClipboard()
win32clipboard.SetClipboardText(inchi)
win32clipboard.CloseClipboard()
sleep() # not sure whether a delay is needed here
hit_keys("%e") # edit
hit_keys("s") # paste special
hit_keys("i") # pase as inchi
sleep()
ffname = r'C:\Users\Test\Scripts\MyMolecule.cdx' # full filename
doc.SaveAs(ffname) # save the file
doc.Close()
chemdraw.Quit() # close ChemDraw
### end of code
本文内容由网友自发贡献,版权归原作者所有,本站不承担相应法律责任。如您发现有涉嫌抄袭侵权的内容,请联系:hwhale#tublm.com(使用前将#替换为@)