HoffOskar / ML_From_ScratchLinks
Creating machine learning algorithms from scratch
☆18Updated 8 months ago
Alternatives and similar repositories for ML_From_Scratch
Users that are interested in ML_From_Scratch are comparing it to the libraries listed below
Sorting:
- ☆62Updated 9 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 10 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 8 months ago
- Thompson Sampling☆78Updated 7 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆74Updated last month
- Ready-To-Use Pymol Plugin for Docking and Minimization☆11Updated last month
- ☆91Updated last year
- Implementations of different GNNs from scratch for chemists☆159Updated this week
- ☆69Updated 2 years ago
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- rdkit scripts making life easier☆76Updated last week
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated last month
- ☆98Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated 2 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆157Updated 3 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆63Updated last month
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated 2 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆177Updated 3 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆89Updated 6 months ago
- Experiments for the method comparison paper.☆35Updated 2 months ago
- The public versio☆75Updated 2 years ago
- ☆77Updated 2 years ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆123Updated 3 weeks ago
- Fully automated high-throughput MD pipeline☆86Updated this week
- ai_in_chemistry_workshop☆78Updated last year