mcsorkun / AqSolDBLinks
AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.
☆27Updated 5 years ago
Alternatives and similar repositories for AqSolDB
Users that are interested in AqSolDB are comparing it to the libraries listed below
Sorting:
- Machine learning predictions of bond dissociation energy☆65Updated last year
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆73Updated 5 months ago
- The official repository of Uni-pKa☆83Updated 7 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 5 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- An implementation of Delaney's ESOL method using the RDKit☆61Updated 7 years ago
- ☆76Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆80Updated 3 months ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- ☆34Updated 3 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆24Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- 📐 Symmetry-corrected RMSD in Python☆107Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆54Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 5 months ago
- K-means clustering☆22Updated 4 years ago
- ☆65Updated 3 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 4 months ago
- The Chemical Data Processing Toolkit☆101Updated this week
- The graph-convolutional neural network for pka prediction☆89Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆74Updated last week
- MDANCE is a flexible n-ary clustering package for all applications.☆80Updated last month
- Martini 3 small molecule database☆66Updated last month
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Solvation Structure and Thermodynamic Mapping☆40Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆86Updated 3 months ago