rxn4chemistry / rxn-ir-to-structureLinks
Predicting molecular structure from Infrared (IR) Spectra
☆21Updated last year
Alternatives and similar repositories for rxn-ir-to-structure
Users that are interested in rxn-ir-to-structure are comparing it to the libraries listed below
Sorting:
- utilities for calculating bond dissociation energies☆35Updated 2 years ago
- Prediction molecular structure from NMR spectra☆31Updated last year
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆34Updated 9 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- rule-based virtual polymer library generator☆38Updated last week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆95Updated 11 months ago
- ☆50Updated 10 months ago
- A package for all physics based/related models☆52Updated 9 months ago
- Chemist AI Agent for Rational Inverse Design of Materials☆31Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆61Updated 9 months ago
- ☆30Updated 10 months ago
- An open-source effort towards accessible polymer data☆35Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- Python program for modelling and simulating polymers.☆36Updated 3 weeks ago
- Language-interfaced fine-tuning for chemistry☆42Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated 11 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆36Updated 11 months ago
- ☆10Updated 5 years ago
- ☆41Updated 3 months ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆23Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- ☆46Updated 2 years ago
- ☆25Updated 10 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated last month
- Example scripts using the CSD Python API☆73Updated last month