Alternatives and similar repositories for ML_From_Scratch

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

• DrugBud-Suite / CADD_Vault
  ☆53Updated 5 months ago
• 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 6 months ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆144Updated last month
• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆83Updated 2 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆46Updated 2 months ago
• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆21Updated 4 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆90Updated 2 weeks ago
• HiteSit / PyMol_Fitter
  Ready-To-Use Pymol Plugin for Docking and Minimization
  ☆11Updated last month
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• molecularinformatics / roshambo
  ☆84Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆74Updated 3 months ago
• elvismartis / smile2dock
  Smile2dock is a one stop molecular converter for docking programs
  ☆18Updated last month
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆62Updated 2 weeks ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆70Updated 4 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆41Updated 2 weeks ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 5 months ago
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆59Updated last month
• 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.
  ☆50Updated 4 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 5 months ago
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆77Updated 11 months ago
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆161Updated last month
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆70Updated last month
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 7 months ago
• torbengutermuth / SmartChemist
  ☆44Updated last month
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 5 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆61Updated 2 years ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆143Updated 2 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆52Updated 3 months ago
• sulfierry / free_energy_landscape
  The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…
  ☆22Updated 6 months ago