olsenlabmit / Polymer-Graph-Similarity
Quantifying Pairwise Chemical Similarity for Polymers
☆13Updated last year
Alternatives and similar repositories for Polymer-Graph-Similarity:
Users that are interested in Polymer-Graph-Similarity are comparing it to the libraries listed below
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆28Updated 6 months ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Updated last year
- rule-based virtual polymer library generator☆31Updated last month
- Python program for modelling and simulating polymers.☆31Updated 2 weeks ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆18Updated 3 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- ☆16Updated 4 months ago
- A Python package for data-mining the QM9 dataset☆14Updated 3 months ago
- A new python package to visualize molecules in dots hover☆12Updated last year
- Mindless molecule generator in a Python package.☆22Updated last week
- a curated list of resources for everyone interested in learning about digital chemistry☆22Updated 3 weeks ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- ☆25Updated 9 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 10 months ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆16Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 3 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- ☆10Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated last month
- Graph Learning over Macromolecule Representations☆21Updated 2 years ago
- ☆12Updated last year
- Store your chemical data in a single file!☆12Updated last week
- Quick and dirty protonation☆16Updated 2 years ago
- Shared repo for trajectory analysis and infrastructure development☆18Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆18Updated 5 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 2 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆19Updated 2 months ago
- Package for consistent reporting of relative free energy results☆37Updated last month
- ☆18Updated 2 years ago