jensengroup / ESNUELLinks
Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities
☆11Updated 9 months ago
Alternatives and similar repositories for ESNUEL
Users that are interested in ESNUEL are comparing it to the libraries listed below
Sorting:
- Machine Learning model for molecular micro-pKa prediction☆43Updated 10 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…☆23Updated last week
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 8 months ago
- ☆24Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- ☆27Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- Mordred port in cpp☆49Updated 5 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆34Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated last month
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆29Updated this week
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆11Updated 6 months ago
- Store your chemical data in a single file!☆12Updated 3 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…☆32Updated 2 months ago
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆13Updated 10 months ago
- ☆28Updated 3 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 9 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 8 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 10 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago