python创建方法draw,如何使用ChemDraw / Python从InChI创建.cdx文件？

I would like to create a ChemDraw .cdx file from an InChI with Python.

This answer gives a solution for cdx --> InChI.

The minimal example below cdx_to_inchi works fine, but

I could not figure out how I can get inchi_to_cdx to work.

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)

解决方案

The following is at least a somehow working solution. It basically "mimics" a human user with keypresses. It is adapted from here. The drawbacks are:

it seems to be Windows specific

ChemDraw has to be the active application, i.e. will not work in the background

additional delays slow down the whole procedure. a few 10'000 molecules would take about a day (well, better than by hand ;-)

These questions remain:

How to make it platform independent?

How to let it work in the background?

How to avoid additional delays or how short can the delays be made that it still works reliably?

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