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3d-generative-sbdd

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

3dmol.js

WebGL accelerated JavaScript molecular graphics library

apex

fixed version of nvidia apex

cmg

Controlled Molecule Generator for for Optimizing Multiple Chemical Properties

dearcascadedwx

Public codes for Cascaded Wx algorithm to select genes relative with patients survivals.

dearwxpub

a neural network-based feature selection algorithm for next-generation sequencing data

deepinteract

Replicating DeepInteract for custom PPI

deeprepath

degpred

A deep learning model to predict E3 binding sites (degrons) on protein substrates

desert

Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)

geoldm

Geometric Latent Diffusion Models for 3D Molecule Generation

gse_revisited

gypsum_dl

Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.

jtvae

Junctional Tree Variational Auto-encoder

molskill

Learning chemical intuition from humans in the loop. Supporting code.

mt-dti

An official Molecule Transformer Drug Target Interaction (MT-DTI) model

mt-enet

Repository for "Improving evidential deep learning via multi-task learning," published in AAAI2022

pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

pocket2mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

pocket2mol_rl_public

Public repository of the paper <Fine-tuning Pocket-conditioned 3D Molecule Generation via Reinforcment Learning>

pretrainyourloss

react-clustergrammer

React component for clustergrammer

reinvent

Reinvent for Deargen

scscore

seldon-core

Seldon-core v2 for local docker deployment

survival-analysis-using-deep-learning

This repository contains morden baysian statistics and deep learning based research articles , software for survival analysis

swag_original

Code repo for "A Simple Baseline for Bayesian Uncertainty in Deep Learning"