Ramprasad-Group / psmilesLinks
Fun with Pšs strings - canonicalize, randomize, dimerize, fingerprint
ā34Updated 11 months ago
Alternatives and similar repositories for psmiles
Users that are interested in psmiles are comparing it to the libraries listed below
Sorting:
- ā31Updated 2 weeks ago
- Python program for modelling and simulating polymers.ā38Updated last week
- ā13Updated 2 years ago
- A benchmark dataset for polymer informatics.ā73Updated 4 years ago
- rule-based virtual polymer library generatorā41Updated 2 weeks ago
- A Python library for prediction of polymeric material properties.ā18Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string methodā20Updated 5 years ago
- This is the repository corresponding to the TS-tools project.ā23Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)ā27Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.ā43Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"ā30Updated 11 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.ā63Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulationā23Updated 8 months ago
- open data sets for machine learning pertaining to porous materialsā27Updated last year
- An Integrated VMD Graphical User Interface for Molecular Packingā22Updated 7 months ago
- Mindless molecule generator in a Python package.ā39Updated last month
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensemblesā41Updated 3 months ago
- a curated list of resources for everyone interested in learning about digital chemistryā25Updated 2 months ago
- An open-source effort towards accessible polymer dataā36Updated 4 years ago
- The Block Copolymer Phase Behavior Database (BCDB)ā18Updated last year
- polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informaticsā61Updated 11 months ago
- ā20Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.ā33Updated 2 years ago
- ā35Updated this week
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.ā20Updated 2 months ago
- ā11Updated last year
- ā42Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Packageā35Updated last week
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"ā20Updated 2 years ago
- A Python package for data-mining the QM9 datasetā18Updated 4 months ago