Alternatives and similar repositories for AtomicChargeCalculator

Users that are interested in AtomicChargeCalculator are comparing it to the libraries listed below

• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆17Updated 12 years ago
• smog-server / OpenSMOG
  OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.
  ☆12Updated this week
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 3 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• PaccMann / paccmann_chemistry
  Generative models of chemical data for PaccMann^RL
  ☆13Updated 2 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 3 years ago
• zoecournia / FEPrepare
  ☆10Updated 4 years ago
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 3 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆17Updated 5 years ago
• sdecesco / CNS_MPO
  Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score
  ☆11Updated 7 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆18Updated 6 years ago
• EliLillyCo / BioRels
  Biological Relationships - Biorels data preparation infrastructure for biology and drug discovery
  ☆14Updated 8 months ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆20Updated 4 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated last year
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 8 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 5 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆29Updated 3 years ago
• wiederm / pkasolver-data
  Data repository for pkasolver
  ☆12Updated 3 years ago
• SchifferLab / ROBUST
  Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
  ☆15Updated 2 years ago
• mokarrom / mpi-vina
  An MPI based parallel implementation of Autodock Vina
  ☆17Updated 5 years ago
• ncats / herg-ml
  ☆17Updated 3 years ago
• shub-bioinfo / Gromacs-scripts
  Gromacs molecular dynamics simulation analysis scripts
  ☆10Updated 3 years ago
• silicos-it / qed
  The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
  ☆14Updated 3 years ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 5 years ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 4 years ago
• sekijima-lab / mermaid
  ☆11Updated 4 years ago
• hocinebib / PisaPy
  Python code to automatically interact with PDBePISA web server
  ☆10Updated 3 years ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆24Updated 7 years ago