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100-days-of-ml-code

100 Days of ML Coding

acegen-open

Language models for drug discovery using torchrl

acemd-plumed

Running biased simulations with PLUMED and ACEMD

adaptive_sampling

Implementation contained in "How effectively can adaptive sampling methods capture spontaneous ligand binding"

af-cryptic-pocket

Cryptic pocket prediction using AlphaFold 2

ai4chem

AI4Chem is a code to test the ability of large language models (ChatGPT) to comprehend Chemistry.

aizynthfinder

A tool for retrosynthetic planning

autodock-gpu

AutoDock for GPUs and other accelerators

bio_informatics

Compilation of R and Python programming codes on the Data Professor YouTube channel.

clv_analysis

Using Data Science to Calculate Accurate Customer Lifetime Value (CLV)

computer_aided_drug_discovery_kit

This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections of modules to perform a variety of analysis.

conferenceexamples

Collection of movies demonstrating exchange, T1 relaxation (CSA)

contact_map

Contact map analysis for biomolecules; based on MDTraj

covid-variant-antibody

covid19

Acellera has been doing some extra time work to investigate SARS-CoV-2 proteins

csmotif-rna

Predict RNA chemical shifts based on motif

ctrl

Conditional Transformer Language Model for Controllable Generation

deepsolue

DeepSoluE

dna-rna-hoogsteen-meta-eabf-and-msm

dnn_autocest

Autonomous analysis of 1H anti-phase CEST experiments using DNNs

docking_file_examples

.pdbqt, .maps.fld, and supporting files made with autogrid for molecular docking.

dynamics_utils

dynammo

dynAMMo is a Python library designed to enhance the capabilities of traditional Markov Models by incorporating dynamic observables and providing tools for the analysis of biomolecular dynamics through augmented Markov models.

extasy

user-friendly and scalably execute adaptive sampling molecular dynamics on HPCs

fegrow

An Open-Source Molecular Builder and Free Energy Preparation Workflow

fid-net

Deep Neural Networks for Analysing NMR time domain data

fingernat

Software for detecting non-covalent interactions formed within complexes of nucleic acids with ligands.

flask-pdf-summary-api

The PDF Summary Generator is a Python-based application that leverages the capabilities of OpenAI's GPT-3.5-turbo language model to automatically generate summaries, notes, and other content from PDF documents.

forna

Create force-directed graphs of RNA secondary structures.

getbox-pymol-plugin

A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.