Alternatives and similar repositories for FASMIFRA

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

• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• Laboratoire-de-Chemoinformatique / RDTool
  Optimized version of the Reaction Decoder Tool (RDTool)
  ☆18Updated 5 years ago
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆61Updated 3 years ago
• PatWalters / solubility
  An implementation of Delaney's ESOL method using the RDKit
  ☆61Updated 7 years 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.
  ☆57Updated 7 months ago
• westpa / westpa_tutorials
  Tutorials and additional documentation for the WESTPA suite
  ☆14Updated 3 weeks ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• otayfuroglu / deepQM
  ☆28Updated 6 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• jensengroup / ESNUEL
  Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities
  ☆13Updated last year
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆37Updated last year
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆72Updated 5 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆84Updated 7 months ago
• rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks
  GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
  ☆45Updated 5 months ago
• kienerj / molecule-slide-generator
  Generate images of molecules and their properties for use in presentations and reports
  ☆43Updated 3 years ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆54Updated last month
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆90Updated last year
• bbaillif / genbench3d
  Benchmarking deep learning models generating molecules in 3D
  ☆18Updated 7 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated 11 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆33Updated 2 months ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆50Updated last week
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• arwalkerlab / AutoParams
  ☆28Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆75Updated 3 weeks ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆79Updated last week