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
  ☆58Updated 6 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 7 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆53Updated 3 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆102Updated 2 weeks ago
• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆21Updated 5 months 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…
  ☆85Updated 4 months ago
• molecularinformatics / roshambo
  ☆88Updated last year
• HiteSit / PyMol_Fitter
  Ready-To-Use Pymol Plugin for Docking and Minimization
  ☆11Updated 2 months ago
• PatWalters / TS
  Thompson Sampling
  ☆76Updated 4 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆66Updated last month
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆149Updated 3 weeks ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 6 months ago
• elvismartis / smile2dock
  Smile2dock is a one stop molecular converter for docking programs
  ☆19Updated 2 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆73Updated this week
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆47Updated last month
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 8 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.
  ☆53Updated 6 months ago
• torbengutermuth / SmartChemist
  ☆46Updated 2 weeks ago
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆166Updated 2 weeks ago
• polaris-hub / polaris-method-comparison
  Experiments for the method comparison paper.
  ☆31Updated this week
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆79Updated this week
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆52Updated 11 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆95Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆55Updated 4 months ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆148Updated 3 weeks ago