Scope

Tested on Windows 10 & Ubuntu 16.

Steps

PatWalters / parallel_descriptors.py

Last active November 21, 2022 20:01

Calculate RDKit descriptors with Dask

	#!/usr/bin/env python

	import sys
	import pandas as pd
	import dask.dataframe as dd
	from rdkit import Chem
	from rdkit.Chem import Descriptors
	import numpy as np
	import time
	import multiprocessing

rosherbal / drugBank_tree_structure.txt

Last active April 1, 2025 05:31

Extract information from DrugBank xml file

amanjuman / SoftEther VPN for Ubuntu 16.04 & 18.04

Last active March 6, 2025 01:43

SoftEther VPN for Ubuntu Server

	sudo apt update && sudo apt upgrade -y && sudo apt autoremove -y
	sudo apt -y install build-essential wget curl gcc make wget tzdata git libreadline-dev libncurses-dev libssl-dev zlib1g-dev

	sudo wget https://www.softether-download.com/files/softether/v4.41-9787-rtm-2023.03.14-tree/Linux/SoftEther_VPN_Server/64bit_-_Intel_x64_or_AMD64/softether-vpnserver-v4.41-9787-rtm-2023.03.14-linux-x64-64bit.tar.gz
	tar xzf softether-vpnserver-v4.41-9787-rtm-2023.03.14-linux-x64-64bit.tar.gz && rm softether-vpnserver-v4.41-9787-rtm-2023.03.14-linux-x64-64bit.tar.gz

	cd vpnserver && sudo make
	cd ..
	sudo mv vpnserver /usr/local && cd /usr/local/vpnserver/
	sudo chmod 600 *

nacnudus / data.table-joins.R

Created August 21, 2017 09:20

How to do joins with data.table

	library(data.table)

	?`[.data.table`

	DT <- data.table(x=rep(c("b","a","c"),each=3), y=c(1,3,6), v=1:9)
	X <- data.table(x=c("c","b"), v=8:7, foo=c(4,2))

	colnames(DT)
	# [1] "x" "y" "v"

leelasd / convert_molecules.py

Created March 2, 2017 01:55

Convert Smiles code to 3D and save to SDF

	import pandas as pd
	from rdkit import Chem
	from rdkit.Chem import AllChem
	df = pd.read_csv('SMILES.csv')
	mols = [Chem.MolFromSmiles(smi) for smi in df.SMILES]
	hmols = [Chem.AddHs(m) for m in mols]
	for mol in hmols:
	AllChem.EmbedMolecule(mol,AllChem.ETKDG())
	print(AllChem.UFFOptimizeMolecule(mol,1000))
	smiles = list(df.SMILES)