HoffOskar / ML_From_ScratchLinks
Creating machine learning algorithms from scratch
☆19Updated 9 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:
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆60Updated 3 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 11 months ago
- ☆63Updated 10 months ago
- BitBIRCH clustering algorithm☆116Updated 3 months ago
- Thompson Sampling☆79Updated 9 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 9 months ago
- Implementations of different GNNs from scratch for chemists☆161Updated last month
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Updated 2 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- ☆92Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 11 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆90Updated 8 months ago
- ☆69Updated 2 years ago
- ai_in_chemistry_workshop☆79Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆85Updated 3 months ago
- rdkit scripts making life easier☆77Updated last month
- Mordred port in cpp☆54Updated 11 months ago
- 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
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆99Updated 2 weeks ago
- Experiments for the method comparison paper.☆35Updated 4 months ago
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Updated 2 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- ☆76Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆53Updated last month
- ☆100Updated last year
- PandaDock: A Physics-Based Molecular Docking using Python☆94Updated last month
- The public versio☆82Updated 2 years ago
- A python package for chemical space visualization.☆150Updated last year
- Materials from the 2023 RDKit UGM☆34Updated 2 years ago
- A meticulously curated resource list focused on computational methods for drug discovery.☆96Updated 2 months ago