schrodinger / maeparser
maestro file parser
☆23Updated last year
Related projects ⓘ
Alternatives and complementary repositories for maeparser
- ☆41Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- ☆44Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM☆33Updated this week
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆31Updated this week
- Accurate prediction of protein pKa with representation learning☆41Updated 8 months ago
- Sire Molecular Simulations Framework☆42Updated last week
- Best practice document for alchemical free energy calculations going to livecoms journal☆63Updated last month
- ☆32Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆38Updated 4 months ago
- A comprehensive toolkit for predicting free energies☆49Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated this week
- ☆33Updated 8 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Materials from the 2023 RDKit UGM☆34Updated 10 months ago
- A validating SMILES parser, with support for incomplete SMILES☆23Updated 2 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 6 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- pKa estimates for proteins using an ensemble approach☆27Updated last month
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆55Updated 2 years ago