deargen's repositories
react-clustergrammer
React component for clustergrammer
Pocket2Mol_RL_public
Public repository of the paper <Fine-tuning Pocket-conditioned 3D Molecule Generation via Reinforcment Learning>
rust-graph
Graph algorithm implementations in Rust available as a Python package
bio-data-to-db
Parse Bio data and make DB, fix string encodings, useful DB helpers etc.
DearCascadedWx
Public codes for Cascaded Wx algorithm to select genes relative with patients survivals.
3D-Generative-SBDD
đź’Š 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
DeepInteract
Replicating DeepInteract for custom PPI
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)
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.
Pocket2Mol
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
Reinvent
Reinvent for Deargen
GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
jtvae
Junctional Tree Variational Auto-encoder
molskill
Learning chemical intuition from humans in the loop. Supporting code.
pdb2pqr
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
reduce-binary
Automatically compile and release "reduce".
seldon-core
Seldon-core v2 for local docker deployment
swag_original
Code repo for "A Simple Baseline for Bayesian Uncertainty in Deep Learning"
workflows
Reusable workflows