Ramprasad-Group / psmilesLinks
Fun with Pšs strings - canonicalize, randomize, dimerize, fingerprint
ā36Updated last year
Alternatives and similar repositories for psmiles
Users that are interested in psmiles are comparing it to the libraries listed below
Sorting:
- A benchmark dataset for polymer informatics.ā77Updated 4 years ago
- ā31Updated last month
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.ā63Updated 2 years ago
- rule-based virtual polymer library generatorā46Updated this week
- Python program for modelling and simulating polymers.ā39Updated last month
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.ā23Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)ā28Updated last year
- A Python library for prediction of polymeric material properties.ā19Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.ā43Updated last year
- open data sets for machine learning pertaining to porous materialsā27Updated last year
- Automated reaction discovery and dataset generation with the growing string methodā20Updated 5 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.ā25Updated 3 years ago
- ā13Updated 2 years ago
- The Block Copolymer Phase Behavior Database (BCDB)ā19Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensemblesā43Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"ā31Updated last year
- polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informaticsā65Updated last year
- ā60Updated 3 weeks ago
- Mindless molecule generator in a Python package.ā38Updated 2 months ago
- ā51Updated last year
- a curated list of resources for everyone interested in learning about digital chemistryā26Updated 3 months ago
- Tool for the canonicalization of Polymer SMILES (Pš) stringsā28Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Packageā35Updated last month
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"ā21Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"ā35Updated 8 months ago
- ā40Updated last month
- This is the repository corresponding to the TS-tools project.ā23Updated last week
- MLP training for molecular systemsā53Updated this week
- Message Passing Neural Networks for Molecule Property Predictionā47Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure ā¦ā55Updated 10 months ago