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☆47Updated 3 weeks ago
- ☆35Updated 6 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- ☆54Updated 3 months ago
- tmQM dataset files☆63Updated 10 months ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆88Updated 4 months ago
- ☆58Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- ☆30Updated last month
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆114Updated 4 months ago
- ☆15Updated 4 years ago
- An open-source effort towards accessible polymer data☆41Updated 5 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆30Updated last month
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆118Updated 2 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 3 years ago
- ☆92Updated 2 months ago
- AIMNet-NSE model☆46Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Example scripts using the CSD Python API☆85Updated last month
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆34Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆62Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated last month
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 7 months ago
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Updated 3 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year