Songyosk / UVVISLinks
Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules using Convolutional Neural Networks
☆12Updated 10 months ago
Alternatives and similar repositories for UVVIS
Users that are interested in UVVIS are comparing it to the libraries listed below
Sorting:
- Mordred port in cpp☆50Updated 4 months ago
- Machine Learning model for molecular micro-pKa prediction☆42Updated 9 months ago
- ☆76Updated last year
- ☆52Updated 2 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- A Comprehensive Topological Complexity Indicator for Small Molecules☆17Updated 10 months ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- The official repository of Uni-pKa☆63Updated 3 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 8 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆20Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated last month
- MDANCE is a flexible n-ary clustering package for all applications.☆68Updated this week
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 9 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 7 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆77Updated this week
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆27Updated 3 months ago
- Thompson Sampling☆69Updated 2 months ago
- Ligand bioactivity prediction☆58Updated 11 months ago
- ☆89Updated last year
- Protonate Your SMILES! Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆12Updated 3 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 2 months ago
- ☆51Updated 4 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 3 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆33Updated last week
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago