Ramprasad-Group / canonicalize_psmilesLinks
Tool for the canonicalization of Polymer SMILES (Pπ) strings
β24Updated 9 months ago
Alternatives and similar repositories for canonicalize_psmiles
Users that are interested in canonicalize_psmiles are comparing it to the libraries listed below
Sorting:
- rule-based virtual polymer library generatorβ37Updated this week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.β35Updated 11 months ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.β19Updated 3 weeks ago
- β30Updated 10 months ago
- β16Updated last month
- Fun with Pπs strings - canonicalize, randomize, dimerize, fingerprintβ34Updated 9 months ago
- Polymer property prediction with GNNs and deep set learning.β17Updated 2 years ago
- The Block Copolymer Phase Behavior Database (BCDB)β18Updated last year
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentialsβ16Updated 7 months ago
- A benchmark dataset for polymer informatics.β64Updated 4 years ago
- β46Updated 2 years ago
- MACE-OFF23 modelsβ37Updated 4 months ago
- Example scripts using the CSD Python APIβ73Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure β¦β54Updated 7 months ago
- Message Passing Neural Networks for Molecule Property Predictionβ40Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"β18Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geometβ¦β23Updated last month
- Deep learning model for predicting adsorption isotherms of MOFsβ14Updated 2 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two β¦β19Updated 3 years ago
- β30Updated 3 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituentsβ29Updated 3 years ago
- python code for Multi-Coordinate Driving (MCD) methodβ13Updated 11 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on thβ¦β54Updated last month
- Object-oriented refactoring of the YARP packageβ14Updated 2 weeks ago
- β20Updated 3 years ago
- β24Updated 8 months ago
- Large Language Models Material Minerβ29Updated 4 months ago
- This is the repository corresponding to the TS-tools project.β23Updated 2 months ago
- β54Updated 4 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensemblesβ38Updated 2 months ago