heaena

CLIP

CLIP (Contrastive Language-Image Pretraining), Predict the most relevant text snippet given an image

cuda-samples

Samples for CUDA Developers which demonstrates features in CUDA Toolkit

trader

交易模块

Linux-Bash-Commands

:godmode: Ultimate list of Linux bash commands, cheatsheets and resources

ProtTrans

ProtTrans is providing state of the art pretrained language models for proteins. ProtTrans was trained on thousands of GPUs from Summit and hundreds of Google TPUs using Transformers Models.

awesome-pretrain-on-molecules

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

AutoDock-GPU

AutoDock for GPUs and other accelerators

fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).

grammarVAE

Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925

mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

Chemformer

acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

pcpnet

Pytorch implementation of PCPNet

open.fda.gov

openFDA web site.

CAMP

predicting peptide-protein interactions

MONN

MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Proteins

AutoDockTools_py3

Python3 translation of AutoDockTools

DLEPS

A Deep Learning based Efficacy Prediction System for drug discovery

deepDR

ImageMol

Learning-Computation-with-Chenggong

BACPI

A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.

curvature-calculation-python

curvature calculation of point cloud using python

pdb2uniprot

Convert PDB residues to their Uniprot equivalents

nano-drugbank

Cheminformatic analysis of small molecule type drugs in DrugBank for their ability to form nanoparticles with indocyanine dyes.

bindingdb

Process BindingDB

pdbe-kb-manual

User guides for PDBe-KB pages

FeatNN

FMGNN

source for FMGNN

biobb_vs

Biobb_vs is the Biobb module collection to perform virtual screening studies.