aspuru-guzik-group / gpHSP
Code to build a probabilistic predictive model for HSP
☆36Updated 3 years ago
Alternatives and similar repositories for gpHSP:
Users that are interested in gpHSP are comparing it to the libraries listed below
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- rule-based virtual polymer library generator☆36Updated 3 months ago
- ☆29Updated 9 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 6 months ago
- ☆67Updated last week
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆23Updated 8 months ago
- ☆21Updated last month
- ☆46Updated 8 months ago
- ☆43Updated 2 years ago
- A benchmark dataset for polymer informatics.☆61Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 2 weeks ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆32Updated 8 months ago
- tmQM dataset files☆53Updated last month
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆55Updated last month
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆23Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆42Updated 6 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆94Updated 6 months ago
- ☆15Updated this week
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 2 years ago
- ☆15Updated 4 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Physical validation of molecular simulations☆56Updated 3 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆22Updated this week
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆50Updated 9 months ago
- Quantum mechanical descriptor generation☆53Updated 4 years ago