chenyuxiang0425

import pandas as pd
from rdkit.Chem import AllChem as Chem

import argparse
 
def smiles2molfile(smiles):
    """ smiles to mol file
    @parma molecule_name
    @return None
    @obtain a file

chenyuxiang0425

import os
import sys

def get_qstat_length():
    result=os.popen('qstat')
    context = result.read()
    length=len(context)
    result.close()
    return length

chenyuxiang0425

#!perl

use strict;
use Getopt::Long;
use MaterialsScript qw(:all);

my $exportDir="D:\\scripts\\car\\";
my $folderPath = "D:\\scripts\\mol\\";
opendir(THISDIR,$folderPath)or die "bad";

chenyuxiang0425

from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import Draw
import os
import pandas as pd
import argparse

def get_all_file(path):
    filename_list=[]
    files = os.listdir(path)

chenyuxiang0425

import pandas as pd
import pubchempy as pcp
import argparse
 
def search_molecule_from_cas(CAS):
    """ search molecules from CAS number
    @parma molecule_name
    @return molecule
    """
    searched_results = pcp.get_compounds(CAS,"name")  # ｇget a compounds list

chenyuxiang0425

# path_list 是获得的所有包含 text 的绝对路径的list
def get_all_path(path_list,path,filenmane_content):
    paths = os.listdir(path) # 列出指定路径下的所有目录和文件
    for i in paths:
        com_path = os.path.join(path,i)
        if os.path.isdir(com_path):
            get_all_path(path_list,com_path,filenmane_content) # 如果该路径是目录，则调用自身方法
        elif os.path.isfile(com_path):
            if filenmane_content in com_path:
                path_list.append(com_path) # 如果该路径是文件，则追加到path_list中

chenyuxiang0425

后缀数组

chenyuxiang0425

B-树

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数据压缩
- 霍夫曼压缩

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子字符串查找