Alternatives and similar repositories for splito:

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

• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆54Updated 5 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆60Updated 3 months ago
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆55Updated 3 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆61Updated last month
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated last month
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆37Updated last year
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆37Updated last week
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆46Updated last month
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 2 months ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆41Updated 2 months ago
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆21Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆51Updated 2 weeks ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆41Updated 4 years ago
• log-md / logmd
  ☆49Updated 3 weeks ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆49Updated 6 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 6 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated 7 months ago
• molecularinformatics / roshambo
  ☆76Updated 7 months ago
• MarieOestreich / DrugDiff
  ☆34Updated 3 weeks ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆39Updated 8 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆81Updated 2 months ago
• coleygroup / sparrow
  ☆49Updated last month
• czodrowskilab / VSFlow
  ☆85Updated last month
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆65Updated this week
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 7 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago