aspuru-guzik-group / gpHSP
Code to build a probabilistic predictive model for HSP
☆36Updated 2 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.☆33Updated 7 months ago
- rule-based virtual polymer library generator☆31Updated last month
- ☆62Updated 3 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 2 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆90Updated 3 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆20Updated 5 months ago
- A benchmark dataset for polymer informatics.☆59Updated 3 years ago
- ☆45Updated 5 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆60Updated this week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆103Updated 3 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- ☆19Updated 3 weeks ago
- ☆28Updated 6 months ago
- tmQM dataset files☆47Updated 6 months ago
- ☆53Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- A Python package for calculating molecular features☆168Updated last month
- Thermal and photochemical reaction path optimization and discovery☆59Updated 9 months ago
- The architector python package - for 3D metal complex design. C22085☆41Updated 3 weeks ago
- A collection of tools and databases for atomistic machine learning☆47Updated 3 years ago
- AlabOS: Managing the workflows in the Autonomous lab☆38Updated 4 months ago
- A cross-platform application for visualization of molecular databases.☆33Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 3 years ago
- ☆29Updated 3 years ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆41Updated 6 years ago
- ☆15Updated 3 years ago
- Schema for the Open Reaction Database☆96Updated this week