Ramprasad-Group / polyga
☆10Updated last year
Alternatives and similar repositories for polyga:
Users that are interested in polyga are comparing it to the libraries listed below
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- ☆28Updated 5 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 6 months ago
- Python program for modelling and simulating polymers.☆27Updated this week
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated last month
- rule-based virtual polymer library generator☆28Updated 2 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- Graph Learning over Macromolecule Representations☆21Updated 2 years ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- ☆25Updated 5 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆22Updated 3 months ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆26Updated 4 months ago
- ☆61Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 6 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 2 years ago
- A cross-platform application for visualization of molecular databases.☆33Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- ☆57Updated 2 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆19Updated 4 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆36Updated 5 months ago
- ☆44Updated 5 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆20Updated 3 months ago
- Prediction molecular structure from NMR spectra☆26Updated 10 months ago
- open data sets for machine learning pertaining to porous materials☆25Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆65Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- Machine learning predictions of bond dissociation energy☆57Updated 4 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated 10 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulations☆97Updated last week