@s18h024 s18h024
s18h024
@s18h024 s18h024 / Open babel 計算式 プログラム Created at Mon Jul 26 16:20:06 JST 2021
import subprocess
import os


# try:
#     cmd=["mkdir","inserted"]
#     subprocess.run(cmd)
# except:
#     print("file has registed.")
import pandas as pd
import csv
import pubchempy as pup
import os
import time

element = []
files =os.listdir("./edit/imput")
element_z = [f for f in files if os.path.isfile(os.path.join("./edit/imput", f))]
@s18h024 s18h024 / Python 分子式抜き出し 改訂版 Created at Tue Jul 20 11:41:55 JST 2021
InChiの機能追加版
import pubchempy as pup
import os
import time


element = []
files =os.listdir("./babel")
element_z = [f for f in files if os.path.isfile(os.path.join("./babel", f))]

for i in element_z:
@s18h024 s18h024 / rung16.sh Created at Mon Jul 12 16:47:28 JST 2021
Grid Engineでg16を走らせるーーー改変版
#!/bin/bash

if [ ! -d ./index ] || [ ! -e ./index/index.txt ]; then
mkdir index
touch index/index.txt
fi


for job in $@
do