takshan Goto Github PK

lai-research-template-app

Quickest way to share everything about your research within a single app

latent-gan

An implementation of the Latent Gan as discribed in the publication [cite]

libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

lig_tool

Extract ligands from original PDB file

ligan

Deep generative models of 3D grids for structure-based drug discovery

linux_environment

Scripts to install all packages needed to setup personalized linux environment

machine-learning-articles

🧠💬 Articles I wrote about machine learning, archived from MachineCurve.com.

machine-learning-meets-pka

mcanet

Source code of paper: "MCANet: Shared-weight-based MultiheadCrossAttention network for drug-target interaction prediction"

md_workflow_py

Molecular dynamics workflow framework in python.

mdinteract

megakit-hugo-template

Business Hugo template

ml-for-beginners

12 weeks, 24 lessons, classic Machine Learning for all

ml-for-rngs

ml-glossary

Machine learning glossary

ml-workspace

🛠 All-in-one web-based IDE specialized for machine learning and data science.

ml_testing

Learning Machine Learning

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

modani2x

A simple script to run ani2x for my project and test packaging.

molecules_dataset_collection

Collection of data sets of molecules for a validation of properties inference

molformer

Repository for MolFormer

molplotly

add-on to plotly which show molecule images on mouseover!

molpmofit

molprobity

Protein and nucleic acid validation service

molscore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

molvs

Molecule Validation and Standardization

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

mtl-qsar

Java source code for MTL-QSAR paper

multiobj-rationale

Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)

mychembl

Resources used to create the myChEMBL virtual machine