small-molecules
There are 15 repositories under small-molecules topic.
ricalessandri/Martini3-small-molecules
Martini 3 small-molecule database
futianfan/MIMOSA
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
suneelbvs/DiffDock
Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
filipsPL/annapurna
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
JosieHong/awesome-mass-spectrometry-ml
Awesome papers and codes list of analytical chemistry-related deep learning methods
JosieHong/3DMolMS
[Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations
marrink-lab/Martini3-small-molecules
Martini 3 small-molecule database
ayushnoori/molecule-synthesis
Multi-objective generative AI for designing novel brain-targeting small molecules.
Sahet11/nci60_clustering
Clustering of small molecules
santuchal/Physicochemical_Properties_Small_Molecule
Physicochemical Property data extraction from small molecule
francisacquah466/DSW2021-Intro-to-Cheminformatics-ML
Data Science Workshop Presentation October 2021.
xtalpi-xic/pk-model
Code for the paper "A Combination of Machine Learning and PBPK Modeling Approach for Pharmacokinetics Prediction of Small Molecules in Humans"
ale94mleon/aleimi
Stochastic Conformation Analysis at semi empirical level with ab initio refinement​
mukherjee07/Sequential-design-adsorption-for-small-molecules-in-MOFs
Sequential design of adsorption simulation for small molecule adsorption in a MOF
poloarol/small-molecules
Implementation of generative models for the design of small molecules