Ramprasad-Group / psmiles
Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
☆32Updated 8 months ago
Alternatives and similar repositories for psmiles
Users that are interested in psmiles are comparing it to the libraries listed below
Sorting:
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆23Updated 8 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- ☆29Updated 9 months ago
- ☆46Updated 8 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 6 months ago
- ☆55Updated last month
- ☆43Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- rule-based virtual polymer library generator☆36Updated last week
- An Integrated VMD Graphical User Interface for Molecular Packing☆21Updated 4 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- A benchmark dataset for polymer informatics.☆61Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆32Updated 3 weeks ago
- MLP training for molecular systems☆46Updated 2 weeks ago
- ☆30Updated 3 years ago
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- python code for Multi-Coordinate Driving (MCD) method☆13Updated 9 months ago
- ☆64Updated 4 months ago
- Generator of SMILES string from bigSMILES with extension☆19Updated this week
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last week
- ☆11Updated last year