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    • biotest

      Public
      Pytest utilities for bioinformatics
      Python
      Apache License 2.0
      0000Updated Oct 26, 2024Oct 26, 2024
    • Install reduce with pip
      Python
      0000Updated Oct 23, 2024Oct 23, 2024
    • Send traceback, matplotlib, pillow, PDB etc. on Slack and preview them with ease.
      Python
      Apache License 2.0
      0000Updated Oct 22, 2024Oct 22, 2024
    • Graph algorithm implementations in Rust available as a Python package
      Python
      Apache License 2.0
      0400Updated Oct 22, 2024Oct 22, 2024
    • .github

      Public
      0000Updated Oct 21, 2024Oct 21, 2024
    • workflows

      Public
      Reusable GitHub Actions workflows (CI)
      Shell
      1100Updated Oct 21, 2024Oct 21, 2024
    • Install APBS with pip
      Python
      0000Updated Oct 19, 2024Oct 19, 2024
    • Automatically compile and release "reduce".
      Dockerfile
      0000Updated Oct 17, 2024Oct 17, 2024
    • Parse Bio data and make DB, fix string encodings, useful DB helpers etc.
      Python
      Apache License 2.0
      0000Updated Oct 5, 2024Oct 5, 2024
    • Public repository of the paper <Fine-tuning Pocket-conditioned 3D Molecule Generation via Reinforcment Learning>
      Python
      Other
      2600Updated Sep 12, 2024Sep 12, 2024
    • Python
      0000Updated Sep 5, 2024Sep 5, 2024
    • pdb2pqr

      Public
      PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
      Python
      Other
      36000Updated Jun 17, 2024Jun 17, 2024
    • Seldon-core v2 for local docker deployment
      Go
      Other
      831000Updated Mar 5, 2024Mar 5, 2024
    • 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
      Python
      MIT License
      42000Updated Feb 1, 2024Feb 1, 2024
    • gypsum_dl

      Public
      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.
      Python
      Apache License 2.0
      12000Updated Dec 15, 2023Dec 15, 2023
    • 3Dmol.js

      Public
      WebGL accelerated JavaScript molecular graphics library
      Jupyter Notebook
      Other
      194000Updated Sep 13, 2023Sep 13, 2023
    • molskill

      Public
      Learning chemical intuition from humans in the loop. Supporting code.
      Python
      MIT License
      9000Updated Sep 6, 2023Sep 6, 2023
    • apex

      Public
      fixed version of nvidia apex
      Python
      BSD 3-Clause "New" or "Revised" License
      0000Updated Jul 24, 2023Jul 24, 2023
    • degpred

      Public
      A deep learning model to predict E3 binding sites (degrons) on protein substrates
      Jupyter Notebook
      GNU General Public License v3.0
      2000Updated Jul 5, 2023Jul 5, 2023
    • GeoLDM

      Public
      Geometric Latent Diffusion Models for 3D Molecule Generation
      Python
      MIT License
      41000Updated Jun 15, 2023Jun 15, 2023
    • scscore

      Public
      Roff
      MIT License
      43000Updated Jun 12, 2023Jun 12, 2023
    • jtvae

      Public
      Junctional Tree Variational Auto-encoder
      Python
      MIT License
      3000Updated Jun 7, 2023Jun 7, 2023
    • Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
      Python
      MIT License
      73000Updated May 24, 2023May 24, 2023
    • DESERT

      Public
      Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)
      Python
      9000Updated May 18, 2023May 18, 2023
    • Python
      13000Updated May 3, 2023May 3, 2023
    • Replicating DeepInteract for custom PPI
      Python
      GNU General Public License v3.0
      11000Updated Apr 18, 2023Apr 18, 2023
    • Code repo for "A Simple Baseline for Bayesian Uncertainty in Deep Learning"
      Jupyter Notebook
      BSD 2-Clause "Simplified" License
      81000Updated Jan 4, 2023Jan 4, 2023
    • React component for clustergrammer
      JavaScript
      6640Updated Aug 3, 2022Aug 3, 2022
    • Reinvent

      Public
      Reinvent for Deargen
      Python
      Apache License 2.0
      110000Updated Aug 1, 2022Aug 1, 2022
    • MT-ENet

      Public
      Repository for "Improving evidential deep learning via multi-task learning," published in AAAI2022
      Python
      MIT License
      21900Updated Mar 4, 2022Mar 4, 2022