Alternatives and similar repositories for biocadprotein

Users that are interested in biocadprotein are comparing it to the libraries listed below

• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆21Updated 7 months ago
• recursionpharma / synflownet-boltz
  ☆57Updated 5 months ago
• NVIDIA-Digital-Bio / ReaSyn
  ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…
  ☆52Updated last month
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆18Updated 8 months ago
• DrugBud-Suite / CADD_Vault
  ☆62Updated 9 months ago
• sc8668 / GenScore
  ☆39Updated last year
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆159Updated last week
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆72Updated last month
• benf549 / boltz-generalized-covalent-modification
  Enables using Boltz-1/1x to predict the structure of arbitrary covalent modifications / Non-Canonical Amino Acids. Covalent bonds are enf…
  ☆16Updated 6 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆73Updated 2 years ago
• chython / chython
  Library for processing molecules and reactions in python way
  ☆46Updated last week
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆64Updated last year
• TieuLongPhan / SynRBL
  Rebalancing chemical reaction
  ☆28Updated last week
• wenhao-gao / synformer
  ☆69Updated 11 months ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆156Updated last week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆115Updated last month
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆51Updated 4 months ago
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆63Updated 8 months ago
• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆122Updated last week
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆214Updated 2 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆62Updated last month
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• biomed-AI / Diffleop
  ☆10Updated 9 months ago
• npolizzi / Combs
  Convergent motifs for binding sites
  ☆26Updated 3 years ago
• molecularinformatics / roshambo
  ☆91Updated last year
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆197Updated last month
• molecularinformatics / Computational-ADME
  ☆97Updated last year
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆65Updated last month
• schrojunzhang / KarmaDock
  ☆129Updated last year
• bbaillif / genbench3d
  Benchmarking deep learning models generating molecules in 3D
  ☆18Updated 8 months ago