Alternatives and similar repositories for ML_From_Scratch

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

• Aouidate / Chemoinformatics-compiliation
  In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them
  ☆32Updated 11 months ago
• DrugBud-Suite / CADD_Vault
  ☆63Updated 10 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆59Updated 2 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆116Updated 3 months ago
• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆21Updated 9 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆76Updated 2 months ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆161Updated 3 weeks ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 8 months ago
• molecularinformatics / roshambo
  ☆92Updated last year
• Gervasiolab / OpenBPMD
  ☆69Updated 2 years ago
• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆89Updated 7 months ago
• HiteSit / PyMol_Fitter
  Ready-To-Use Pymol Plugin for Docking and Minimization
  ☆12Updated 2 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆53Updated 11 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆51Updated last month
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆68Updated 2 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 10 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago
• mqcomplab / MDANCE
  MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
  ☆98Updated 2 months ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆60Updated last month
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆77Updated last month
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆179Updated 4 months ago
• pritampanda15 / PandaDock
  PandaDock: A Physics-Based Molecular Docking using Python
  ☆92Updated 3 weeks ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated this week
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated this week
• molecularinformatics / Computational-ADME
  ☆99Updated last year
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆62Updated 6 months ago