aspuru-guzik-group / gpHSPLinks
Code to build a probabilistic predictive model for HSP
☆37Updated 3 years ago
Alternatives and similar repositories for gpHSP
Users that are interested in gpHSP are comparing it to the libraries listed below
Sorting:
- rule-based virtual polymer library generator☆42Updated last month
- ☆31Updated last month
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆78Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 9 months ago
- ☆24Updated 5 months ago
- ☆58Updated 2 years ago
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 2 years ago
- tmQM dataset files☆53Updated 5 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- AIMNet-NSE model☆45Updated last year
- ☆78Updated 3 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆64Updated 2 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 6 years ago
- ☆51Updated last year
- ☆15Updated 4 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆105Updated 3 weeks ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- An open-source effort towards accessible polymer data☆37Updated 4 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last month
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆24Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆59Updated 2 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated 3 weeks ago
- ☆18Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A Benchmark Implementation of COSMO-SAC☆67Updated 2 months ago
- Automatic MARTINI parametrization of small organic molecules☆68Updated 3 months ago