jensengroup / ESNUEL
Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities
☆10Updated 3 months ago
Alternatives and similar repositories for ESNUEL:
Users that are interested in ESNUEL are comparing it to the libraries listed below
- ☆33Updated 10 months ago
- ☆26Updated last year
- Machine Learning model for molecular micro-pKa prediction☆38Updated 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: Geomet…☆20Updated this week
- Store your chemical data in a single file!☆12Updated 9 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆30Updated 11 months ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 9 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 9 months ago
- Dynamic pharmacophore modeling of molecular interactions☆34Updated 9 months ago
- ☆26Updated this week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆38Updated 2 weeks ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆13Updated 4 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆25Updated 7 months ago
- ☆21Updated 3 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated last month
- Partial Charge assignment for Molecular Dynamics☆17Updated 5 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆25Updated 2 weeks ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 2 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- ☆15Updated 3 years ago
- Twitter retrosynthesis bot☆12Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 3 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆33Updated this week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆18Updated last month