kamran-haider Goto Github PK

algorithms-datastructures-edx

Notes and exercises from EdX courses in algorithms and data structures micromasters

automate-mcce

Scripts to efficiently automate MCCE run on multiple systems.

awesomeml

Example package to demonstrate basics of packaging and distribution of python code

bbbp_ml_study

Application of machine learning methods on blood brain barrier prediction (BBBP) dataset

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

desmond-gist

Implementation of grid inhomogeneous solvation theory in python

desmond-hsa

Hydration site analysis scripts for Desmond trajectories

difflinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

fastai-dl1-course

Notes and practice for fastai deep learning for coders course

general-gist

isingpy

Python programs for modeling of Ising systems

kamranhaider.org

Personal website and blog

mcce-microstate-analyzer

Python scripts to analyze microstates generated from MCCE calculations.

mcce3.5

md-utility-scripts

Some useful scripts for post-processing molecular dynamics results.

mitx_6008_1x_computational_probability_and_inference

Exercises and Assignments for MITx: 6.008.1x Computational Probability and Inference Course

nbdev_playground

understanding how nbdev works

openmmtools

An OpenMM toolkit with test systems, integrators, and alchemical support

optimal-betting

Python scripts for implementing optimal betting strategies

physionet-cnic-2019

Early Prediction of Sepsis from Clinical Data: the PhysioNet/Computing in Cardiology Challenge 2019

protonhopping

Data and code for Proton Hopping project

pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)

pymcce

A suite of tools to analyze Monte Carlo simulations generated from MCCE.

rosettafold-all-atom

sstmap

Solvation Structure and Thermodynamic Mapping

sstmap_test_suite

Test systems for SSTMap

textsim

A python program to calculate text similarity using a simple bag-of-words approach

toynn

A bare-bones library for implementing basic deep learning neural networks

useful-ipython-notebooks

Useful IPython notebooks created in the lab.

wat-hb

Water-Water and Solute-Water Hydrogen bond calculations on a 3-D grid