Ramprasad-Group / canonicalize_psmiles
Tool for the canonicalization of Polymer SMILES (Pπ) strings
β21Updated 6 months ago
Alternatives and similar repositories for canonicalize_psmiles:
Users that are interested in canonicalize_psmiles are comparing it to the libraries listed below
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.β34Updated 8 months ago
- rule-based virtual polymer library generatorβ32Updated 2 months ago
- A benchmark dataset for polymer informatics.β59Updated 3 years ago
- Fun with Pπs strings - canonicalize, randomize, dimerize, fingerprintβ29Updated 6 months ago
- β28Updated 7 months ago
- The Block Copolymer Phase Behavior Database (BCDB)β18Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"β18Updated 9 months ago
- β14Updated 3 months ago
- β42Updated 2 years ago
- β62Updated 3 months ago
- Example scripts using the CSD Python APIβ71Updated this week
- Message Passing Neural Networks for Molecule Property Predictionβ39Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure β¦β52Updated 4 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geometβ¦β22Updated 2 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.β20Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.β26Updated 8 months ago
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGLβ11Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituentsβ29Updated 2 years ago
- python code for Multi-Coordinate Driving (MCD) methodβ13Updated 8 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chβ¦β44Updated last week
- Polymer property prediction with GNNs and deep set learning.β15Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.β33Updated 11 months ago
- β66Updated 2 weeks ago
- β30Updated 3 years ago
- A system for rapid identification and analysis of metal-organic frameworksβ51Updated 3 months ago
- Algorithms to analyze and predict molecular structuresβ17Updated 6 months ago
- β51Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)β26Updated last year
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two β¦β17Updated 3 years ago
- A package for all physics based/related modelsβ45Updated 6 months ago