amr abdallah amrhamedp

Drug Discovery and ML Researcher

amrhamedp / numpy-sqlite3.py

Created December 27, 2017 06:10 — forked from pnavarro-algometrics/numpy-sqlite3.py

Insert numpy array into a sqlite3 database

	import sqlite3
	import numpy

	# Array of 4 columns and 100 rows
	data = numpy.random.rand(100, 4)

	# Create a sample database
	conn = sqlite3.connect('/tmp/sample.db')
	cursor = conn.cursor()

amrhamedp / conf_gen.py

Created July 29, 2017 14:38 — forked from tdudgeon/conf_gen.py

Conformer generation using RDKit

	import sys
	from rdkit import Chem
	from rdkit.Chem import AllChem, TorsionFingerprints
	from rdkit.ML.Cluster import Butina


	def gen_conformers(mol, numConfs=100, maxAttempts=1000, pruneRmsThresh=0.1, useExpTorsionAnglePrefs=True, useBasicKnowledge=True, enforceChirality=True):
	ids = AllChem.EmbedMultipleConfs(mol, numConfs=numConfs, maxAttempts=maxAttempts, pruneRmsThresh=pruneRmsThresh, useExpTorsionAnglePrefs=useExpTorsionAnglePrefs, useBasicKnowledge=useBasicKnowledge, enforceChirality=enforceChirality, numThreads=0)
	return list(ids)

amrhamedp / FileRead.cpp

Created July 29, 2017 05:09 — forked from skymarionsky/FileRead.cpp

read file and do something line by line with c++

	#include <iostream>
	#include <fstream>
	#include <sstream>

	using namespace std;

	int main(int argc, char* argv[])
	{
	ifstream file(argv[1]); // pass file name as argment
	string linebuffer;

amrhamedp / 0_reuse_code.js

Created April 17, 2017 06:53

Here are some things you can do with Gists in GistBox.

	// Use Gists to store code you would like to remember later on
	console.log(window); // log the "window" object to the console