Molecular Structure Prediction ML Frameworks
Tools and resources for predicting molecular structures, properties, and interactions using ML—including small-molecule drug discovery, protein folding, molecular docking, and structural bioinformatics. Does NOT include general sequence design, peptide property prediction, or non-structural bioinformatics tasks.
There are 26 molecular structure prediction frameworks tracked. The highest-rated is josiehong/awesome-smallmol-massspec-ml at 43/100 with 36 stars.
Get all 26 projects as JSON
curl "https://pt-edge.onrender.com/api/v1/datasets/quality?domain=ml-frameworks&subcategory=molecular-structure-prediction&limit=20"
Open to everyone — 100 requests/day, no key needed. Get a free key for 1,000/day.
| # | Framework | Score | Tier |
|---|---|---|---|
| 1 |
josiehong/awesome-smallmol-massspec-ml
Awesome papers and codes list of small molecule mass spectrometry-related... |
|
Emerging |
| 2 |
inoue0426/awesome-computational-biology
Awesome list of computational biology. |
|
Emerging |
| 3 |
GoekeLab/awesome-nanopore
A curated list of awesome nanopore analysis tools. |
|
Emerging |
| 4 |
kjappelbaum/awesome-chemistry-datasets
overview of datasets for ML in chemistry |
|
Emerging |
| 5 |
benb111/awesome-small-molecule-ml
A curated list of resources for machine learning for small-molecule drug discovery |
|
Emerging |
| 6 |
HongxinXiang/awesome-ai-bioinformatics
A curated list of awesome AI and Bioinformatics. |
|
Emerging |
| 7 |
gozsari/Awesome-GNN-based-drug-discovery
This is a curated list of research papers, resources and tools related to... |
|
Emerging |
| 8 |
LiuGaoyong/AwesomeMLP
Awesome Machine Learning Interatomic Potentials |
|
Emerging |
| 9 |
MaybeBio/Awesome-IDR-Prediction
Curated Labs, Tools for Protein Intrinsic Disorder (IDR) prediction. |
|
Emerging |
| 10 |
opendilab/awesome-AI-based-protein-design
A collection of research papers for AI-based protein design |
|
Emerging |
| 11 |
sherrylixuecheng/awesome-ai4chem
Awesome AI for chemistry papers |
|
Emerging |
| 12 |
Thinklab-SJTU/awesome-molecular-docking
We would like to maintain a list of resources which aim to solve molecular... |
|
Experimental |
| 13 |
Ahhmedsamehh/Bioinformatics_resources
This repo is dedicated to make bioinformatics resources available for anyone... |
|
Experimental |
| 14 |
asarigun/awesome-denovo-papers
Awesome De novo drugs design papers |
|
Experimental |
| 15 |
twoXes/awesome-structural-bioinformatics
Structural Bioinformatics is awesome. Throw your textbook in the garbage,... |
|
Experimental |
| 16 |
MOB-sys/awesome-drug-interactions
A curated list of drug interaction databases, APIs, tools, and research resources |
|
Experimental |
| 17 |
chenxingqiang/Awesome_AI_Aided_Drug_Design_Papers
https://chenxingqiang.github.io/Awesome_AI_Aided_Drug_Design_Papers/... |
|
Experimental |
| 18 |
Grenzlinie/awesome-ai4ms-paper-and-websites
This repository is a collection of my thoughts, summaries, and reflections... |
|
Experimental |
| 19 |
m2d2-labs/awesome-ml-for-biochemistry
Community-curated resources for research at the intersection of AI and... |
|
Experimental |
| 20 |
ngmsonn/Awesome_Network_Pharmacology
Awesome Network Pharmacology |
|
Experimental |
| 21 |
Aavache/awesome-genetic-ai-papers
Recent awesome AI papers about genomics. |
|
Experimental |
| 22 |
jvanheld/intro-bioinfo-L2-SV-AMU-SSV3U15_public
Cours d'introduction à la bioinformatique, 2ème licence en Sciences de la... |
|
Experimental |
| 23 |
Davidlequnchen/Awesome-AM-process-monitoring-control
A curated collection of research papers with open-source... |
|
Experimental |
| 24 |
wvdon/Awesome-Protein-Design
This repository contains a collection of resources and papers on Protein Design. |
|
Experimental |
| 25 |
cafferychen777/awesome-scrna-annotation
A curated list of tools and methods for scRNA-seq cell type annotation |
|
Experimental |
| 26 |
pharmacist-sabot/awesome-warfarin
A curated list of awesome open-source projects, research, and resources for... |
|
Experimental |